ChemSpider 2D Image | 2-[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]-N-[(1S,2S,5S)-2,5-dimethoxycyclohexyl]acetamide | C22H33N3O5

2-[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]-N-[(1S,2S,5S)-2,5-dimethoxycyclohexyl]acetamide

  • Molecular FormulaC22H33N3O5
  • Average mass419.514 Da
  • Monoisotopic mass419.242035 Da
  • ChemSpider ID35033666
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

1-Piperazineacetamide, 4-(1,3-benzodioxol-5-ylmethyl)-N-[(1S,2S,5S)-2,5-dimethoxycyclohexyl]- [ACD/Index Name]
2-[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]-N-[(1S,2S,5S)-2,5-dimethoxycyclohexyl]acetamid [German] [ACD/IUPAC Name]
2-[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]-N-[(1S,2S,5S)-2,5-dimethoxycyclohexyl]acetamide [ACD/IUPAC Name]
2-[4-(1,3-Benzodioxol-5-ylméthyl)-1-pipérazinyl]-N-[(1S,2S,5S)-2,5-diméthoxycyclohexyl]acétamide [French] [ACD/IUPAC Name]
1KV
2-[4-(1,3-Benzodioxol-5-Ylmethyl)piperazin-1-Yl]-N-[(1s,2s,5s)-2,5-Dimethoxycyclohexyl]acetamide

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 582.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.1±3.0 kJ/mol
Flash Point: 306.3±30.1 °C
Index of Refraction: 1.585
Molar Refractivity: 113.1±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 0.86
ACD/LogD (pH 5.5): 0.22
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 10.85
ACD/LogD (pH 7.4): 1.17
ACD/BCF (pH 7.4): 4.48
ACD/KOC (pH 7.4): 98.72
Polar Surface Area: 73 Å2
Polarizability: 44.8±0.5 10-24cm3
Surface Tension: 53.7±5.0 dyne/cm
Molar Volume: 337.7±5.0 cm3

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