ChemSpider 2D Image | (3S,4S)-3-[(4-Chloro-3,5-dimethylphenoxy)methyl]-1-{4-[3-(2-ethyl-1H-imidazol-1-yl)propoxy]-3-methoxybenzyl}-3,4-piperidinediol | C30H40ClN3O5

(3S,4S)-3-[(4-Chloro-3,5-dimethylphenoxy)methyl]-1-{4-[3-(2-ethyl-1H-imidazol-1-yl)propoxy]-3-methoxybenzyl}-3,4-piperidinediol

  • Molecular FormulaC30H40ClN3O5
  • Average mass558.109 Da
  • Monoisotopic mass557.265625 Da
  • ChemSpider ID68415253

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3S,4S)-3-[(4-Chlor-3,5-dimethylphenoxy)methyl]-1-{4-[3-(2-ethyl-1H-imidazol-1-yl)propoxy]-3-methoxybenzyl}-3,4-piperidindiol [German] [ACD/IUPAC Name]
(3S,4S)-3-[(4-Chloro-3,5-dimethylphenoxy)methyl]-1-{4-[3-(2-ethyl-1H-imidazol-1-yl)propoxy]-3-methoxybenzyl}-3,4-piperidinediol [ACD/IUPAC Name]
(3S,4S)-3-[(4-Chloro-3,5-diméthylphénoxy)méthyl]-1-{4-[3-(2-éthyl-1H-imidazol-1-yl)propoxy]-3-méthoxybenzyl}-3,4-pipéridinediol [French] [ACD/IUPAC Name]
3,4-Piperidinediol, 3-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-[[4-[3-(2-ethyl-1H-imidazol-1-yl)propoxy]-3-methoxyphenyl]methyl]-, (3S,4S)- [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: 746.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 114.1±3.0 kJ/mol
Flash Point: 405.0±32.9 °C
Index of Refraction: 1.586
Molar Refractivity: 151.8±0.5 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 4.30
ACD/LogD (pH 5.5): 0.19
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 2.97
ACD/BCF (pH 7.4): 55.30
ACD/KOC (pH 7.4): 285.43
Polar Surface Area: 89 Å2
Polarizability: 60.2±0.5 10-24cm3
Surface Tension: 43.9±7.0 dyne/cm
Molar Volume: 452.3±7.0 cm3

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