ChemSpider 2D Image | 6-{[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]methyl}-2-[4-(3,3-dimethylbutanoyl)-1,4-diazepan-1-yl]-4(1H)-pyrimidinone | C28H40N6O4

6-{[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]methyl}-2-[4-(3,3-dimethylbutanoyl)-1,4-diazepan-1-yl]-4(1H)-pyrimidinone

  • Molecular FormulaC28H40N6O4
  • Average mass524.655 Da
  • Monoisotopic mass524.311096 Da
  • ChemSpider ID22786727

More details:

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

4(3H)-Pyrimidinone, 6-[[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]methyl]-2-[4-(3,3-dimethyl-1-oxobutyl)hexahydro-1H-1,4-diazepin-1-yl]- [ACD/Index Name]
6-{[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]methyl}-2-[4-(3,3-dimethylbutanoyl)-1,4-diazepan-1-yl]-4(1H)-pyrimidinon [German] [ACD/IUPAC Name]
6-{[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]methyl}-2-[4-(3,3-dimethylbutanoyl)-1,4-diazepan-1-yl]-4(1H)-pyrimidinone [ACD/IUPAC Name]
6-{[4-(1,3-Benzodioxol-5-ylméthyl)-1-pipérazinyl]méthyl}-2-[4-(3,3-diméthylbutanoyl)-1,4-diazépan-1-yl]-4(1H)-pyrimidinone [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.640
Molar Refractivity: 145.2±0.5 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 1.78
ACD/LogD (pH 5.5): -0.71
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.00
ACD/BCF (pH 7.4): 2.49
ACD/KOC (pH 7.4): 46.55
Polar Surface Area: 90 Å2
Polarizability: 57.6±0.5 10-24cm3
Surface Tension: 51.5±7.0 dyne/cm
Molar Volume: 403.0±7.0 cm3

Click to predict properties on the Chemicalize site


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