ChemSpider 2D Image | (1R)-2-{(3R,4S)-3-Methyl-4-[phenyl(propionyl)amino]-1-piperidinyl}-1-phenylethyl 4-bromobenzoate | C30H33BrN2O3

(1R)-2-{(3R,4S)-3-Methyl-4-[phenyl(propionyl)amino]-1-piperidinyl}-1-phenylethyl 4-bromobenzoate

  • Molecular FormulaC30H33BrN2O3
  • Average mass549.499 Da
  • Monoisotopic mass548.167419 Da
  • ChemSpider ID24724557

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(1R)-2-{(3R,4S)-3-Methyl-4-[phenyl(propionyl)amino]-1-piperidinyl}-1-phenylethyl 4-bromobenzoate [ACD/IUPAC Name]
(1R)-2-{(3R,4S)-3-Methyl-4-[phenyl(propionyl)amino]-1-piperidinyl}-1-phenylethyl-4-brombenzoat [German] [ACD/IUPAC Name]
4-Bromobenzoate de (1R)-2-{(3R,4S)-3-méthyl-4-[phényl(propionyl)amino]-1-pipéridinyl}-1-phényléthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-bromo-, (1R)-2-[(3R,4S)-3-methyl-4-[(1-oxopropyl)phenylamino]-1-piperidinyl]-1-phenylethyl ester [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 637.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.2±3.0 kJ/mol
Flash Point: 339.6±31.5 °C
Index of Refraction: 1.604
Molar Refractivity: 147.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 7.09
ACD/LogD (pH 5.5): 5.05
ACD/BCF (pH 5.5): 1952.75
ACD/KOC (pH 5.5): 3311.77
ACD/LogD (pH 7.4): 6.28
ACD/BCF (pH 7.4): 32902.62
ACD/KOC (pH 7.4): 55801.08
Polar Surface Area: 50 Å2
Polarizability: 58.4±0.5 10-24cm3
Surface Tension: 48.5±3.0 dyne/cm
Molar Volume: 428.6±3.0 cm3

Click to predict properties on the Chemicalize site


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