ChemSpider 2D Image | 2-{4-[(2R)-2-(3,4-Dimethoxyphenyl)-2-hydroxyethyl]-1-piperazinyl}-2,4,6-cycloheptatrien-1-one | C21H26N2O4

2-{4-[(2R)-2-(3,4-Dimethoxyphenyl)-2-hydroxyethyl]-1-piperazinyl}-2,4,6-cycloheptatrien-1-one

  • Molecular FormulaC21H26N2O4
  • Average mass370.442 Da
  • Monoisotopic mass370.189270 Da
  • ChemSpider ID28647292

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

2,4,6-Cycloheptatrien-1-one, 2-[4-[(2R)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-1-piperazinyl]- [ACD/Index Name]
2-{4-[(2R)-2-(3,4-Dimethoxyphenyl)-2-hydroxyethyl]-1-piperazinyl}-2,4,6-cycloheptatrien-1-on [German] [ACD/IUPAC Name]
2-{4-[(2R)-2-(3,4-Dimethoxyphenyl)-2-hydroxyethyl]-1-piperazinyl}-2,4,6-cycloheptatrien-1-one [ACD/IUPAC Name]
2-{4-[(2R)-2-(3,4-Diméthoxyphényl)-2-hydroxyéthyl]-1-pipérazinyl}-2,4,6-cycloheptatrién-1-one [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: 571.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.2±3.0 kJ/mol
Flash Point: 299.5±30.1 °C
Index of Refraction: 1.594
Molar Refractivity: 103.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.21
ACD/LogD (pH 5.5): 0.27
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 8.14
ACD/LogD (pH 7.4): 1.51
ACD/BCF (pH 7.4): 7.85
ACD/KOC (pH 7.4): 142.04
Polar Surface Area: 62 Å2
Polarizability: 41.1±0.5 10-24cm3
Surface Tension: 50.7±3.0 dyne/cm
Molar Volume: 305.3±3.0 cm3

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