ChemSpider 2D Image | (3R)-1-(2-{[(2,3-Dimethylphenyl)(2-methylphenyl)methyl]sulfanyl}ethyl)-3-piperidinecarboxylic acid | C24H31NO2S

(3R)-1-(2-{[(2,3-Dimethylphenyl)(2-methylphenyl)methyl]sulfanyl}ethyl)-3-piperidinecarboxylic acid

  • Molecular FormulaC24H31NO2S
  • Average mass397.573 Da
  • Monoisotopic mass397.207550 Da
  • ChemSpider ID25039042

  • defined stereocentres - 1 of 2 defined stereocentres

More details:

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

(3R)-1-(2-{[(2,3-Dimethylphenyl)(2-methylphenyl)methyl]sulfanyl}ethyl)-3-piperidincarbonsäure [German] [ACD/IUPAC Name]
(3R)-1-(2-{[(2,3-Dimethylphenyl)(2-methylphenyl)methyl]sulfanyl}ethyl)-3-piperidinecarboxylic acid [ACD/IUPAC Name]
3-Piperidinecarboxylic acid, 1-[2-[[(2,3-dimethylphenyl)(2-methylphenyl)methyl]thio]ethyl]-, (3R)- [ACD/Index Name]
Acide (3R)-1-(2-{[(2,3-diméthylphényl)(2-méthylphényl)méthyl]sulfanyl}éthyl)-3-pipéridinecarboxylique [French] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 561.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 88.8±3.0 kJ/mol
Flash Point: 293.2±30.1 °C
Index of Refraction: 1.587
Molar Refractivity: 118.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.37
ACD/LogD (pH 5.5): 2.81
ACD/BCF (pH 5.5): 20.36
ACD/KOC (pH 5.5): 58.61
ACD/LogD (pH 7.4): 2.81
ACD/BCF (pH 7.4): 20.27
ACD/KOC (pH 7.4): 58.37
Polar Surface Area: 66 Å2
Polarizability: 46.8±0.5 10-24cm3
Surface Tension: 47.2±3.0 dyne/cm
Molar Volume: 351.2±3.0 cm3

Click to predict properties on the Chemicalize site


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