ChemSpider 2D Image | 3-[(1S,4R,5S)-4-{(5,6-Dichloro-1H-benzimidazol-2-yl)[3-(4-methyl-1-piperazinyl)propyl]amino}bicyclo[3.1.0]hex-1-yl]benzonitrile | C28H32Cl2N6

3-[(1S,4R,5S)-4-{(5,6-Dichloro-1H-benzimidazol-2-yl)[3-(4-methyl-1-piperazinyl)propyl]amino}bicyclo[3.1.0]hex-1-yl]benzonitrile

  • Molecular FormulaC28H32Cl2N6
  • Average mass523.500 Da
  • Monoisotopic mass522.206543 Da
  • ChemSpider ID9366735

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

3-[(1S,4R,5S)-4-{(5,6-Dichlor-1H-benzimidazol-2-yl)[3-(4-methyl-1-piperazinyl)propyl]amino}bicyclo[3.1.0]hex-1-yl]benzonitril [German] [ACD/IUPAC Name]
3-[(1S,4R,5S)-4-{(5,6-Dichloro-1H-benzimidazol-2-yl)[3-(4-methyl-1-piperazinyl)propyl]amino}bicyclo[3.1.0]hex-1-yl]benzonitrile [ACD/IUPAC Name]
3-[(1S,4R,5S)-4-{(5,6-Dichloro-1H-benzimidazol-2-yl)[3-(4-méthyl-1-pipérazinyl)propyl]amino}bicyclo[3.1.0]hex-1-yl]benzonitrile [French] [ACD/IUPAC Name]
3-[(1S,4R,5S)-4-{(5,6-dichloro-1H-benzimidazol-2-yl)[3-(4-methylpiperazin-1-yl)propyl]amino}bicyclo[3.1.0]hex-1-yl]benzonitrile
Benzonitrile, 3-[(1S,4R,5S)-4-[(5,6-dichloro-1H-benzimidazol-2-yl)[3-(4-methyl-1-piperazinyl)propyl]amino]bicyclo[3.1.0]hex-1-yl]- [ACD/Index Name]
3-((1S,4R,5S)-4-((5,6-dichloro-1H-benzo[d]imidazol-2-yl)(3-(4-methylpiperazin-1-yl)propyl)amino)bicyclo[3.1.0]hexan-1-yl)benzonitrile
CHEMBL383901
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL383901/

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

Density: 1.4±0.1 g/cm3
Boiling Point: 694.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 101.7±3.0 kJ/mol
Flash Point: 373.9±34.3 °C
Index of Refraction: 1.693
Molar Refractivity: 145.3±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 4.34
ACD/LogD (pH 5.5): 2.07
ACD/BCF (pH 5.5): 4.91
ACD/KOC (pH 5.5): 18.46
ACD/LogD (pH 7.4): 4.15
ACD/BCF (pH 7.4): 591.81
ACD/KOC (pH 7.4): 2225.13
Polar Surface Area: 62 Å2
Polarizability: 57.6±0.5 10-24cm3
Surface Tension: 72.2±5.0 dyne/cm
Molar Volume: 379.0±5.0 cm3

Click to predict properties on the Chemicalize site


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