ChemSpider 2D Image | 1-Acetyl-N-{3-[4-(4-carbamoylbenzyl)-1-piperidinyl]propyl}-N-(3-chloro-4-methylphenyl)-4-piperidinecarboxamide | C31H41ClN4O3

1-Acetyl-N-{3-[4-(4-carbamoylbenzyl)-1-piperidinyl]propyl}-N-(3-chloro-4-methylphenyl)-4-piperidinecarboxamide

  • Molecular FormulaC31H41ClN4O3
  • Average mass553.135 Da
  • Monoisotopic mass552.286743 Da
  • ChemSpider ID4439860

More details:

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

1-ACETYL-N-(3-{4-[(4-CARBAMOYLPHENYL)METHYL]PIPERIDIN-1-YL}PROPYL)-N-(3-CHLORO-4-METHYLPHENYL)PIPERIDINE-4-CARBOXAMIDE
1-Acetyl-N-{3-[4-(4-carbamoylbenzyl)-1-piperidinyl]propyl}-N-(3-chlor-4-methylphenyl)-4-piperidincarboxamid [German] [ACD/IUPAC Name]
1-Acetyl-N-{3-[4-(4-carbamoylbenzyl)-1-piperidinyl]propyl}-N-(3-chloro-4-methylphenyl)-4-piperidinecarboxamide [ACD/IUPAC Name]
1-Acétyl-N-{3-[4-(4-carbamoylbenzyl)-1-pipéridinyl]propyl}-N-(3-chloro-4-méthylphényl)-4-pipéridinecarboxamide [French] [ACD/IUPAC Name]
333994-00-6 [RN]
4-Piperidinecarboxamide, 1-acetyl-N-[3-[4-[[4-(aminocarbonyl)phenyl]methyl]-1-piperidinyl]propyl]-N-(3-chloro-4-methylphenyl)- [ACD/Index Name]
[333994-00-6] [RN]
1-Acetyl-N-(3-(4-(4-carbamoylbenzyl)piperidin-1-yl)propyl)-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide
1-acetyl-N-[3-[4-(4-carbamoylbenzyl)-1-piperidyl]propyl]-N-(3-chloro-4-methyl-phenyl)isonipecotamide
1-acetyl-N-[3-[4-[(4-carbamoylphenyl)methyl]-1-piperidinyl]propyl]-N-(3-chloro-4-methylphenyl)-4-piperidinecarboxamide
More...

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

928QIN0R16 [DBID]
TAK-220 [DBID]
AIDS228341 [DBID]
AIDS-228341 [DBID]
UNII:928QIN0R16 [DBID]
UNII-928QIN0R16 [DBID]
  • Miscellaneous

    • Bio Activity:

      CCR MedChem Express HY-19974
      GPCR/G protein; Immunology/Inflammation; MedChem Express HY-19974
      TAK-220 is an orally bioavailable small-molecule CCR5 antagonist.;Target: CCR;TAK-220 is a member of a novel class of chemokine receptor antagonists and is highly specific to CCR5. TAK-220 inhibits RANTES binding to CCR5-expressing cells, with an IC50 of 3.5 nM, whereas it inhibits membrane fusion and viral replication, with EC50s of 0.42 nM and 0.60 to 0.68 nM, respectively. TAK-220 inhibits R5 HIV-1 (JR-FL) envelope-mediated membrane fusion, with an IC50 value of 0.42 nM, but does not affect X4 HIV-1 (HXB2) envelope-mediated membrane fusion, even when it was used at a concentration of 1,000 nM. [1] MedChem Express HY-19974

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 757.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 110.4±3.0 kJ/mol
Flash Point: 412.1±32.9 °C
Index of Refraction: 1.597
Molar Refractivity: 156.0±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 4.20
ACD/LogD (pH 5.5): 1.73
ACD/BCF (pH 5.5): 2.41
ACD/KOC (pH 5.5): 9.54
ACD/LogD (pH 7.4): 3.13
ACD/BCF (pH 7.4): 59.49
ACD/KOC (pH 7.4): 235.82
Polar Surface Area: 87 Å2
Polarizability: 61.8±0.5 10-24cm3
Surface Tension: 52.8±3.0 dyne/cm
Molar Volume: 457.7±3.0 cm3

Click to predict properties on the Chemicalize site


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