ChemSpider 2D Image | 1-[4-({[(2R,3R,5S)-2-(4-Chlorophenyl)-1-ethyl-5-(hydroxymethyl)-5-methyl-3-pyrrolidinyl]methyl}amino)-1-piperidinyl]ethanone | C22H34ClN3O2

1-[4-({[(2R,3R,5S)-2-(4-Chlorophenyl)-1-ethyl-5-(hydroxymethyl)-5-methyl-3-pyrrolidinyl]methyl}amino)-1-piperidinyl]ethanone

  • Molecular FormulaC22H34ClN3O2
  • Average mass407.977 Da
  • Monoisotopic mass407.233948 Da
  • ChemSpider ID22865315

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

1-[4-({[(2R,3R,5S)-2-(4-Chlorophenyl)-1-ethyl-5-(hydroxymethyl)-5-methyl-3-pyrrolidinyl]methyl}amino)-1-piperidinyl]ethanone [ACD/IUPAC Name]
1-[4-({[(2R,3R,5S)-2-(4-Chlorophényl)-1-éthyl-5-(hydroxyméthyl)-5-méthyl-3-pyrrolidinyl]méthyl}amino)-1-pipéridinyl]éthanone [French] [ACD/IUPAC Name]
1-[4-({[(2R,3R,5S)-2-(4-Chlorphenyl)-1-ethyl-5-(hydroxymethyl)-5-methyl-3-pyrrolidinyl]methyl}amino)-1-piperidinyl]ethanon [German] [ACD/IUPAC Name]
Ethanone, 1-[4-[[[(2R,3R,5S)-2-(4-chlorophenyl)-1-ethyl-5-(hydroxymethyl)-5-methyl-3-pyrrolidinyl]methyl]amino]-1-piperidinyl]- [ACD/Index Name]
[(2S*,4R*,5R*)-4-{[(1-acetyl-4-piperidinyl)amino]methyl}-5-(4-chlorophenyl)-1-ethyl-2-methyl-2-pyrrolidinyl]methanol

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

Density: 1.2±0.1 g/cm3
Boiling Point: 553.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.7±3.0 kJ/mol
Flash Point: 288.3±30.1 °C
Index of Refraction: 1.585
Molar Refractivity: 114.6±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.96
ACD/LogD (pH 5.5): -1.34
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.61
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.53
Polar Surface Area: 56 Å2
Polarizability: 45.4±0.5 10-24cm3
Surface Tension: 51.6±5.0 dyne/cm
Molar Volume: 341.9±5.0 cm3

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