ChemSpider 2D Image | 2-(4-Benzoylphenoxy)-N-(1-benzyl-4-piperidinyl)acetamide | C27H28N2O3

2-(4-Benzoylphenoxy)-N-(1-benzyl-4-piperidinyl)acetamide

  • Molecular FormulaC27H28N2O3
  • Average mass428.523 Da
  • Monoisotopic mass428.209991 Da
  • ChemSpider ID11029953

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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2-(4-Benzoylphenoxy)-N-(1-benzyl-4-piperidinyl)acetamid [German] [ACD/IUPAC Name]
2-(4-Benzoylphenoxy)-N-(1-benzyl-4-piperidinyl)acetamide [ACD/IUPAC Name]
2-(4-Benzoylphénoxy)-N-(1-benzyl-4-pipéridinyl)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-(4-benzoylphenoxy)-N-[1-(phenylmethyl)-4-piperidinyl]- [ACD/Index Name]
2-(4-benzoylphenoxy)-N-(1-benzylpiperidin-4-yl)acetamide
2-(4-benzoylphenoxy)-N-[1-(phenylmethyl)-4-piperidinyl]-acetamide
2-(4-Benzoylphenoxy)-N-[1-(phenylmethyl)-4-piperidinyl]acetamide
924416-43-3 [RN]
Acetamide,2-(4-benzoylphenoxy)-N-[1-(phenylmethyl)-4-piperidinyl]-
AdipoRon
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

PubChem Substance ID 329825761 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      5 Axon Medchem 2275
      H303;H313;H317;H333;H334;H335;H373 Axon Medchem 2275
      no pictogram Axon Medchem 2275
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P340 Axon Medchem 2275
      Warning Axon Medchem 2275
    • Target Organs:

      Adiponectin receptor agonist TargetMol T2257
    • Bio Activity:

      Adiponectin Receptor MedChem Express HY-15848
      AdipoR1, AdipoR2 TargetMol T2257
      AdipoRon is a novel small-molecule AdipoR agonist; binds to both AdipoR1(Kd= 1.8 uM) and AdipoR2(Kd=3.1 uM). MedChem Express
      AdipoRon is a novel small-molecule AdipoR agonist; binds to both AdipoR1(Kd= 1.8 uM) and AdipoR2(Kd=3.1 uM).; IC50 value: 1.8/3.1 uM(AdipoR1/2, Kd) [1]; Target: AdipoR; in vitro: The treatment of C2C12myotubes withAdipoRon caused an increase in the phosphorylation of Thr 172 in the a-subunit of AMPK (aAMPK). MedChem Express HY-15848
      AdipoRon is a novel small-molecule AdipoR agonist; binds to both AdipoR1(Kd= 1.8 uM) and AdipoR2(Kd=3.1 uM).;IC50 value: 1.8/3.1 uM(AdipoR1/2, Kd) [1];Target: AdipoR;In vitro: The treatment of C2C12myotubes withAdipoRon caused an increase in the phosphorylation of Thr 172 in the a-subunit of AMPK (aAMPK). AdipoRon at concentrations of 5?50 mM increased AMPK phosphorylation in a dose-dependent manner to almost the same extent as did adiponectin. Suppression of AdipoR1 by specific siRNA greatly reduced the increase in AMPK phosphorylation induced by AdipoRon. In the presence or absence of the submaximal concentration of adiponectin (15 ug/ml), AdipoRon increased AMPK phosphorylation in a dose-dependent manner, whereas AdipoRon did not increase nor decrease AMPK phosphorylation in the presence of the maximal concentration of adiponectin (50 ug/ml) [1].;In vivo: Oral administration of AdipoRon (50 mg /kg body weight) for 10 days did not significantly affect body weight nor food intak MedChem Express HY-15848
      GPCR/G protein MedChem Express HY-15848
      GPCR/G protein; MedChem Express HY-15848
      Membrane Transporter/Ion Channel TargetMol T2257

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 645.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.2±3.0 kJ/mol
Flash Point: 344.1±31.5 °C
Index of Refraction: 1.632
Molar Refractivity: 125.3±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.14
ACD/LogD (pH 5.5): 2.01
ACD/BCF (pH 5.5): 5.65
ACD/KOC (pH 5.5): 27.36
ACD/LogD (pH 7.4): 3.70
ACD/BCF (pH 7.4): 281.31
ACD/KOC (pH 7.4): 1362.59
Polar Surface Area: 59 Å2
Polarizability: 49.7±0.5 10-24cm3
Surface Tension: 56.7±5.0 dyne/cm
Molar Volume: 351.3±5.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  608.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.05E-013  (Modified Grain method)
    Subcooled liquid VP: 4.31E-011 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.3638
       log Kow used: 4.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.377 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.627E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.39  (KowWin est)
  Log Kaw used:  -15.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.729
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9433
   Biowin2 (Non-Linear Model)     :   0.9419
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9066  (months      )
   Biowin4 (Primary Survey Model) :   3.2116  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0079
   Biowin6 (MITI Non-Linear Model):   0.0078
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3421
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  5.75E-009 Pa (4.31E-011 mm Hg)
  Log Koa (Koawin est  ): 19.729
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  522 
       Octanol/air (Koa) model:  1.32E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 146.9124 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.874 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.708E+005
      Log Koc:  5.756 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.839 (BCF = 68.99)
       log Kow used: 4.39 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.082E+014  hours   (4.509E+012 days)
    Half-Life from Model Lake : 1.181E+015  hours   (4.919E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              50.14  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    49.66  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.88e-006       1.75         1000       
   Water     7.9             1.44e+003    1000       
   Soil      86.1            2.88e+003    1000       
   Sediment  6.03            1.3e+004     0          
     Persistence Time: 3.04e+003 hr




                    

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