ChemSpider 2D Image | [(3R,4S)-1-Butyl-4-(2,4-difluorophenyl)-3-pyrrolidinyl][(3R,4S,5S)-4-hydroxy-3,5-dimethyl-4-phenyl-1-piperidinyl]methanone | C28H36F2N2O2

[(3R,4S)-1-Butyl-4-(2,4-difluorophenyl)-3-pyrrolidinyl][(3R,4S,5S)-4-hydroxy-3,5-dimethyl-4-phenyl-1-piperidinyl]methanone

  • Molecular FormulaC28H36F2N2O2
  • Average mass470.594 Da
  • Monoisotopic mass470.274475 Da
  • ChemSpider ID24669383

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

[(3R,4S)-1-Butyl-4-(2,4-difluorophenyl)-3-pyrrolidinyl][(3R,4S,5S)-4-hydroxy-3,5-dimethyl-4-phenyl-1-piperidinyl]methanone [ACD/IUPAC Name]
[(3R,4S)-1-Butyl-4-(2,4-difluorophényl)-3-pyrrolidinyl][(3R,4S,5S)-4-hydroxy-3,5-diméthyl-4-phényl-1-pipéridinyl]méthanone [French] [ACD/IUPAC Name]
[(3R,4S)-1-Butyl-4-(2,4-difluorphenyl)-3-pyrrolidinyl][(3R,4S,5S)-4-hydroxy-3,5-dimethyl-4-phenyl-1-piperidinyl]methanon [German] [ACD/IUPAC Name]
Methanone, [(3R,4S)-1-butyl-4-(2,4-difluorophenyl)-3-pyrrolidinyl][(3α,4α,5α)-4-hydroxy-3,5-dimethyl-4-phenyl-1-piperidinyl]- [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: 581.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.5±3.0 kJ/mol
Flash Point: 305.5±30.1 °C
Index of Refraction: 1.549
Molar Refractivity: 129.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.42
ACD/LogD (pH 5.5): 1.71
ACD/BCF (pH 5.5): 2.46
ACD/KOC (pH 5.5): 10.46
ACD/LogD (pH 7.4): 3.27
ACD/BCF (pH 7.4): 88.85
ACD/KOC (pH 7.4): 377.51
Polar Surface Area: 44 Å2
Polarizability: 51.4±0.5 10-24cm3
Surface Tension: 42.0±3.0 dyne/cm
Molar Volume: 407.4±3.0 cm3

Click to predict properties on the Chemicalize site


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