ChemSpider 2D Image | 1-[12-Fluoro-5-isopropyl-1-(2-pyridinylcarbonyl)-1,2,3,4,5,6,7,9-octahydro-8H-1,5,8-benzotriazacycloundecin-8-yl]-2-(1-methyl-4-piperidinyl)ethanone | C29H40FN5O2

1-[12-Fluoro-5-isopropyl-1-(2-pyridinylcarbonyl)-1,2,3,4,5,6,7,9-octahydro-8H-1,5,8-benzotriazacycloundecin-8-yl]-2-(1-methyl-4-piperidinyl)ethanone

  • Molecular FormulaC29H40FN5O2
  • Average mass509.659 Da
  • Monoisotopic mass509.316589 Da
  • ChemSpider ID80807088

More details:

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

1-[12-Fluor-5-isopropyl-1-(2-pyridinylcarbonyl)-1,2,3,4,5,6,7,9-octahydro-8H-1,5,8-benzotriazacycloundecin-8-yl]-2-(1-methyl-4-piperidinyl)ethanon [German] [ACD/IUPAC Name]
1-[12-Fluoro-5-isopropyl-1-(2-pyridinylcarbonyl)-1,2,3,4,5,6,7,9-octahydro-8H-1,5,8-benzotriazacycloundecin-8-yl]-2-(1-methyl-4-piperidinyl)ethanone [ACD/IUPAC Name]
1-[12-Fluoro-5-isopropyl-1-(2-pyridinylcarbonyl)-1,2,3,4,5,6,7,9-octahydro-8H-1,5,8-benzotriazacycloundécin-8-yl]-2-(1-méthyl-4-pipéridinyl)éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-[12-fluoro-1,2,3,4,5,6,7,9-octahydro-5-(1-methylethyl)-1-(2-pyridinylcarbonyl)-8H-1,5,8-benzotriazacycloundecin-8-yl]-2-(1-methyl-4-piperidinyl)- [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: 662.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.4±3.0 kJ/mol
Flash Point: 354.3±31.5 °C
Index of Refraction: 1.550
Molar Refractivity: 143.1±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 2.83
ACD/LogD (pH 5.5): -1.28
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.20
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 60 Å2
Polarizability: 56.7±0.5 10-24cm3
Surface Tension: 43.2±3.0 dyne/cm
Molar Volume: 449.5±3.0 cm3

Click to predict properties on the Chemicalize site


Advertisement