ChemSpider 2D Image | 1-{8-[(1-Acetyl-4-piperidinyl)acetyl]-5-isobutyl-2,3,4,5,6,7,8,9-octahydro-1H-1,5,8-benzotriazacycloundecin-1-yl}-3-methyl-1-butanone | C30H48N4O3

1-{8-[(1-Acetyl-4-piperidinyl)acetyl]-5-isobutyl-2,3,4,5,6,7,8,9-octahydro-1H-1,5,8-benzotriazacycloundecin-1-yl}-3-methyl-1-butanone

  • Molecular FormulaC30H48N4O3
  • Average mass512.727 Da
  • Monoisotopic mass512.372620 Da
  • ChemSpider ID114678787

More details:

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

1-{8-[(1-Acetyl-4-piperidinyl)acetyl]-5-isobutyl-2,3,4,5,6,7,8,9-octahydro-1H-1,5,8-benzotriazacycloundecin-1-yl}-3-methyl-1-butanon [German] [ACD/IUPAC Name]
1-{8-[(1-Acetyl-4-piperidinyl)acetyl]-5-isobutyl-2,3,4,5,6,7,8,9-octahydro-1H-1,5,8-benzotriazacycloundecin-1-yl}-3-methyl-1-butanone [ACD/IUPAC Name]
1-{8-[2-(1-Acétyl-4-pipéridinyl)acétyl]-5-isobutyl-2,3,4,5,6,7,8,9-octahydro-1H-1,5,8-benzotriazacycloundécin-1-yl}-3-méthyl-1-butanone [French] [ACD/IUPAC Name]
1-Butanone, 1-[8-[2-(1-acetyl-4-piperidinyl)acetyl]-2,3,4,5,6,7,8,9-octahydro-5-(2-methylpropyl)-1H-1,5,8-benzotriazacycloundecin-1-yl]-3-methyl- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 718.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 104.9±3.0 kJ/mol
Flash Point: 296.2±25.2 °C
Index of Refraction: 1.519
Molar Refractivity: 147.6±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 4.37
ACD/LogD (pH 5.5): 1.51
ACD/BCF (pH 5.5): 1.90
ACD/KOC (pH 5.5): 9.57
ACD/LogD (pH 7.4): 3.17
ACD/BCF (pH 7.4): 86.10
ACD/KOC (pH 7.4): 434.09
Polar Surface Area: 64 Å2
Polarizability: 58.5±0.5 10-24cm3
Surface Tension: 39.5±3.0 dyne/cm
Molar Volume: 486.3±3.0 cm3

Click to predict properties on the Chemicalize site


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