ChemSpider 2D Image | 4-Benzyl-1-[(2S,3R)-3-hydroxy-3-(4-hydroxyphenyl)-2-methylpropyl]piperidinium | C22H30NO2

4-Benzyl-1-[(2S,3R)-3-hydroxy-3-(4-hydroxyphenyl)-2-methylpropyl]piperidinium

  • Molecular FormulaC22H30NO2
  • Average mass340.479 Da
  • Monoisotopic mass340.227112 Da
  • ChemSpider ID128920121

  • Charge - Charge

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

1-Piperidinepropanol, α-(4-hydroxyphenyl)-β-methyl-4-(phenylmethyl)-, conjugate acid, (αR,βS)- [ACD/Index Name]
4-Benzyl-1-[(2S,3R)-3-hydroxy-3-(4-hydroxyphenyl)-2-methylpropyl]piperidinium [German] [ACD/IUPAC Name]
4-Benzyl-1-[(2S,3R)-3-hydroxy-3-(4-hydroxyphenyl)-2-methylpropyl]piperidinium [ACD/IUPAC Name]
4-Benzyl-1-[(2S,3R)-3-hydroxy-3-(4-hydroxyphényl)-2-méthylpropyl]pipéridinium [French] [ACD/IUPAC Name]
Ro 25-6981 cation
Ro 25-6981(1+)
Ro25-6981 cation
Ro-25-6981 cation
  • Miscellaneous

    • Chemical Class:

      A piperidinium ion resulting from the protonation of the piperidine nitrogen of Ro 25-6981; major species at pH 7.3. ChEBI CHEBI:183314

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

Density:
Boiling Point: 512.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.5±3.0 kJ/mol
Flash Point: 258.5±27.4 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.68
ACD/LogD (pH 5.5): 0.67
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.27
ACD/LogD (pH 7.4): 1.71
ACD/BCF (pH 7.4): 3.88
ACD/KOC (pH 7.4): 24.80
Polar Surface Area: 45 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


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