ChemSpider 2D Image | (3S)-1-{4,4-Bis[3-(~2~H_3_)methyl-2-thienyl]-3-buten-1-yl}-3-piperidinecarboxylic acid | C20H19D6NO2S2

(3S)-1-{4,4-Bis[3-(2H3)methyl-2-thienyl]-3-buten-1-yl}-3-piperidinecarboxylic acid

  • Molecular FormulaC20H19D6NO2S2
  • Average mass381.585 Da
  • Monoisotopic mass381.170319 Da
  • ChemSpider ID107441456

  • defined stereocentres - 1 of 1 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

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

(3S)-1-{4,4-Bis[3-(2H3)methyl-2-thienyl]-3-buten-1-yl}-3-piperidincarbonsäure [German] [ACD/IUPAC Name]
(3S)-1-{4,4-Bis[3-(2H3)methyl-2-thienyl]-3-buten-1-yl}-3-piperidinecarboxylic acid [ACD/IUPAC Name]
3-Piperidinecarboxylic acid, 1-[4,4-bis[3-(methyl-d3)-2-thienyl]-3-buten-1-yl]-, (3S)- [ACD/Index Name]
Acide (3S)-1-{4,4-bis[3-(2H3)méthyl-2-thiényl]-3-butén-1-yl}-3-pipéridinecarboxylique [French] [ACD/IUPAC 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: 568.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.7±3.0 kJ/mol
Flash Point: 297.3±30.1 °C
Index of Refraction: 1.605
Molar Refractivity: 107.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.68
ACD/LogD (pH 5.5): 2.45
ACD/BCF (pH 5.5): 10.74
ACD/KOC (pH 5.5): 37.05
ACD/LogD (pH 7.4): 2.45
ACD/BCF (pH 7.4): 10.74
ACD/KOC (pH 7.4): 37.05
Polar Surface Area: 97 Å2
Polarizability: 42.4±0.5 10-24cm3
Surface Tension: 49.8±3.0 dyne/cm
Molar Volume: 310.7±3.0 cm3

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