(1S,2S)-2-{4-[3-(2-ethyl-1H-1,3-benzodiazol-1-yl)propyl]piperazin-1-yl}cyclohexan-1-ol

• ChemBase ID: 856275
• Molecular Formular: C22H34N4O
• Molecular Mass: 370.53156
• Monoisotopic Mass: 370.27326173
• SMILES: n1c(n(c2c1cccc2)CCCN1CCN([C@@H]2[C@@H](O)CCCC2)CC1)CC
• Canonical SMILES: CCc1nc2c(n1CCCN1CCN(CC1)[C@H]1CCCC[C@@H]1O)cccc2
• InChI: InChI=1S/C22H34N4O/c1-2-22-23-18-8-3-4-9-19(18)26(22)13-7-12-24-14-16-25(17-15-24)20-10-5-6-11-21(20)27/h3-4,8-9,20-21,27H,2,5-7,10-17H2,1H3/t20-,21-/m0/s1
• InChIKey: GZYOWZPLPMBCST-SFTDATJTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S)-2-{4-[3-(2-ethyl-1H-1,3-benzodiazol-1-yl)propyl]piperazin-1-yl}cyclohexan-1-ol
• IUPAC Traditional name: (1S,2S)-2-{4-[3-(2-ethyl-1,3-benzodiazol-1-yl)propyl]piperazin-1-yl}cyclohexan-1-ol
• Synonyms: (1S*,2S*)-2-{4-[3-(2-ethyl-1H-benzimidazol-1-yl)propyl]-1-piperazinyl}cyclohexanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.596546
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.85351634
• LogD (pH = 7.4): 1.2584707
• Log P: 2.9568715
• Molar Refractivity: 110.2431 cm^3
• Polarizability: 44.359856 Å^3
• Polar Surface Area: 44.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.56
• LOG S: -3.16
• Polar Surface Area: 44.53 Å^2
• Rotatable Bonds: 5