ChemSpider 2D Image | (3S,4S)-3-[(3,4-Difluorophenoxy)methyl]-1-[(cis-1-hydroxy-4-phenylcyclohexyl)methyl]-3,4-piperidinediol | C25H31F2NO4

(3S,4S)-3-[(3,4-Difluorophenoxy)methyl]-1-[(cis-1-hydroxy-4-phenylcyclohexyl)methyl]-3,4-piperidinediol

  • Molecular FormulaC25H31F2NO4
  • Average mass447.515 Da
  • Monoisotopic mass447.222107 Da
  • ChemSpider ID68723962

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(3S,4S)-3-[(3,4-Difluorophenoxy)methyl]-1-[(cis-1-hydroxy-4-phenylcyclohexyl)methyl]-3,4-piperidinediol [ACD/IUPAC Name]
(3S,4S)-3-[(3,4-Difluorophénoxy)méthyl]-1-[(cis-1-hydroxy-4-phénylcyclohexyl)méthyl]-3,4-pipéridinediol [French] [ACD/IUPAC Name]
(3S,4S)-3-[(3,4-Difluorphenoxy)methyl]-1-[(cis-1-hydroxy-4-phenylcyclohexyl)methyl]-3,4-piperidindiol [German] [ACD/IUPAC Name]
3,4-Piperidinediol, 3-[(3,4-difluorophenoxy)methyl]-1-[(cis-1-hydroxy-4-phenylcyclohexyl)methyl]-, (3S,4S)- [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: 600.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.9±3.0 kJ/mol
Flash Point: 316.7±31.5 °C
Index of Refraction: 1.588
Molar Refractivity: 116.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.23
ACD/LogD (pH 5.5): 0.92
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.46
ACD/LogD (pH 7.4): 2.57
ACD/BCF (pH 7.4): 29.48
ACD/KOC (pH 7.4): 196.76
Polar Surface Area: 73 Å2
Polarizability: 46.4±0.5 10-24cm3
Surface Tension: 53.6±3.0 dyne/cm
Molar Volume: 347.5±3.0 cm3

Click to predict properties on the Chemicalize site


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