ChemSpider 2D Image | 2-[4-(2,3-Dimethoxybenzyl)-1,4-diazepan-1-yl]-6-{[4-(2-phenylethyl)-1-piperazinyl]methyl}-4(1H)-pyrimidinone | C31H42N6O3

2-[4-(2,3-Dimethoxybenzyl)-1,4-diazepan-1-yl]-6-{[4-(2-phenylethyl)-1-piperazinyl]methyl}-4(1H)-pyrimidinone

  • Molecular FormulaC31H42N6O3
  • Average mass546.704 Da
  • Monoisotopic mass546.331848 Da
  • ChemSpider ID22787254

More details:

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

2-[4-(2,3-Dimethoxybenzyl)-1,4-diazepan-1-yl]-6-{[4-(2-phenylethyl)-1-piperazinyl]methyl}-4(1H)-pyrimidinon [German] [ACD/IUPAC Name]
2-[4-(2,3-Dimethoxybenzyl)-1,4-diazepan-1-yl]-6-{[4-(2-phenylethyl)-1-piperazinyl]methyl}-4(1H)-pyrimidinone [ACD/IUPAC Name]
2-[4-(2,3-Diméthoxybenzyl)-1,4-diazépan-1-yl]-6-{[4-(2-phényléthyl)-1-pipérazinyl]méthyl}-4(1H)-pyrimidinone [French] [ACD/IUPAC Name]
4(3H)-Pyrimidinone, 2-[4-[(2,3-dimethoxyphenyl)methyl]hexahydro-1H-1,4-diazepin-1-yl]-6-[[4-(2-phenylethyl)-1-piperazinyl]methyl]- [ACD/Index 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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.620
Molar Refractivity: 157.9±0.5 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 2.39
ACD/LogD (pH 5.5): -1.88
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.85
ACD/BCF (pH 7.4): 1.38
ACD/KOC (pH 7.4): 20.95
Polar Surface Area: 73 Å2
Polarizability: 62.6±0.5 10-24cm3
Surface Tension: 47.9±7.0 dyne/cm
Molar Volume: 449.4±7.0 cm3

Click to predict properties on the Chemicalize site


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