ChemSpider 2D Image | (1R,2R)-N-(1-Cyanocyclopropyl)-2-{[4-(4-fluorophenyl)-1-piperazinyl]carbonyl}cyclohexanecarboxamide | C22H27FN4O2

(1R,2R)-N-(1-Cyanocyclopropyl)-2-{[4-(4-fluorophenyl)-1-piperazinyl]carbonyl}cyclohexanecarboxamide

  • Molecular FormulaC22H27FN4O2
  • Average mass398.474 Da
  • Monoisotopic mass398.211792 Da
  • ChemSpider ID28514861
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(1R,2R)-N-(1-Cyancyclopropyl)-2-{[4-(4-fluorphenyl)-1-piperazinyl]carbonyl}cyclohexancarboxamid [German] [ACD/IUPAC Name]
(1R,2R)-N-(1-Cyanocyclopropyl)-2-{[4-(4-fluorophenyl)-1-piperazinyl]carbonyl}cyclohexanecarboxamide [ACD/IUPAC Name]
(1R,2R)-N-(1-Cyanocyclopropyl)-2-{[4-(4-fluorophényl)-1-pipérazinyl]carbonyl}cyclohexanecarboxamide [French] [ACD/IUPAC Name]
(1r,2r)-N-(1-Cyanocyclopropyl)-2-{[4-(4-Fluorophenyl)piperazin-1-Yl]carbonyl}cyclohexanecarboxamide
Cyclohexanecarboxamide, N-(1-cyanocyclopropyl)-2-[[4-(4-fluorophenyl)-1-piperazinyl]carbonyl]-, (1R,2R)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 691.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 101.3±3.0 kJ/mol
Flash Point: 371.7±31.5 °C
Index of Refraction: 1.604
Molar Refractivity: 106.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.49
ACD/LogD (pH 5.5): 1.46
ACD/BCF (pH 5.5): 7.59
ACD/KOC (pH 5.5): 148.22
ACD/LogD (pH 7.4): 1.46
ACD/BCF (pH 7.4): 7.62
ACD/KOC (pH 7.4): 148.94
Polar Surface Area: 76 Å2
Polarizability: 42.2±0.5 10-24cm3
Surface Tension: 58.9±5.0 dyne/cm
Molar Volume: 309.2±5.0 cm3

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