ChemSpider 2D Image | 1-{2-[5-Isopropyl-13-methyl-1-(phenoxyacetyl)-1,2,3,4,5,6,7,9-octahydro-8H-1,5,8-benzotriazacycloundecin-8-yl]-2-oxoethyl}-4-piperidinecarboxamide | C32H45N5O4

1-{2-[5-Isopropyl-13-methyl-1-(phenoxyacetyl)-1,2,3,4,5,6,7,9-octahydro-8H-1,5,8-benzotriazacycloundecin-8-yl]-2-oxoethyl}-4-piperidinecarboxamide

  • Molecular FormulaC32H45N5O4
  • Average mass563.731 Da
  • Monoisotopic mass563.347168 Da
  • ChemSpider ID80808257

More details:

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

1-{2-[5-Isopropyl-13-méthyl-1-(2-phénoxyacétyl)-1,2,3,4,5,6,7,9-octahydro-8H-1,5,8-benzotriazacycloundécin-8-yl]-2-oxoéthyl}-4-pipéridinecarboxamide [French] [ACD/IUPAC Name]
1-{2-[5-Isopropyl-13-methyl-1-(phenoxyacetyl)-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-Isopropyl-13-methyl-1-(phenoxyacetyl)-1,2,3,4,5,6,7,9-octahydro-8H-1,5,8-benzotriazacycloundecin-8-yl]-2-oxoethyl}-4-piperidinecarboxamide [ACD/IUPAC Name]
4-Piperidinecarboxamide, 1-[2-[1,2,3,4,5,6,7,9-octahydro-13-methyl-5-(1-methylethyl)-1-(2-phenoxyacetyl)-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: 1.2±0.1 g/cm3
Boiling Point: 818.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 118.9±3.0 kJ/mol
Flash Point: 448.6±34.3 °C
Index of Refraction: 1.564
Molar Refractivity: 159.1±0.3 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 3.13
ACD/LogD (pH 5.5): -1.15
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.03
ACD/BCF (pH 7.4): 1.66
ACD/KOC (pH 7.4): 20.33
Polar Surface Area: 99 Å2
Polarizability: 63.1±0.5 10-24cm3
Surface Tension: 47.3±3.0 dyne/cm
Molar Volume: 489.4±3.0 cm3

Click to predict properties on the Chemicalize site


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