ChemSpider 2D Image | 1-{2-[5-Isobutyl-1-(3-methylbutanoyl)-1,2,3,4,5,6,7,9-octahydro-8H-1,5,8-benzotriazacycloundecin-8-yl]-2-oxoethyl}-4-piperidinecarboxamide | C29H47N5O3

1-{2-[5-Isobutyl-1-(3-methylbutanoyl)-1,2,3,4,5,6,7,9-octahydro-8H-1,5,8-benzotriazacycloundecin-8-yl]-2-oxoethyl}-4-piperidinecarboxamide

  • Molecular FormulaC29H47N5O3
  • Average mass513.715 Da
  • Monoisotopic mass513.367920 Da
  • ChemSpider ID113557324

More details:

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

1-{2-[5-Isobutyl-1-(3-methylbutanoyl)-1,2,3,4,5,6,7,9-octahydro-8H-1,5,8-benzotriazacycloundecin-8-yl]-2-oxoethyl}-4-piperidincarboxamid [German] [ACD/IUPAC Name]
1-{2-[5-Isobutyl-1-(3-methylbutanoyl)-1,2,3,4,5,6,7,9-octahydro-8H-1,5,8-benzotriazacycloundecin-8-yl]-2-oxoethyl}-4-piperidinecarboxamide [ACD/IUPAC Name]
1-{2-[5-Isobutyl-1-(3-méthylbutanoyl)-1,2,3,4,5,6,7,9-octahydro-8H-1,5,8-benzotriazacycloundécin-8-yl]-2-oxoéthyl}-4-pipéridinecarboxamide [French] [ACD/IUPAC Name]
4-Piperidinecarboxamide, 1-[2-[1,2,3,4,5,6,7,9-octahydro-1-(3-methyl-1-oxobutyl)-5-(2-methylpropyl)-8H-1,5,8-benzotriazacycloundecin-8-yl]-2-oxoethyl]- [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: 738.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 107.8±3.0 kJ/mol
Flash Point: 400.6±32.9 °C
Index of Refraction: 1.531
Molar Refractivity: 146.5±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 3.43
ACD/LogD (pH 5.5): -0.68
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.66
ACD/BCF (pH 7.4): 6.00
ACD/KOC (pH 7.4): 62.34
Polar Surface Area: 90 Å2
Polarizability: 58.1±0.5 10-24cm3
Surface Tension: 42.5±3.0 dyne/cm
Molar Volume: 473.5±3.0 cm3

Click to predict properties on the Chemicalize site


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