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

• ChemBase ID: 642461
• Molecular Formular: C19H28N4O
• Molecular Mass: 328.45182
• Monoisotopic Mass: 328.22631154
• SMILES: n1cn(c2c1cccc2)CCN1CCN([C@@H]2[C@@H](O)CCCC2)CC1
• Canonical SMILES: O[C@H]1CCCC[C@@H]1N1CCN(CC1)CCn1cnc2c1cccc2
• InChI: InChI=1S/C19H28N4O/c24-19-8-4-3-7-18(19)22-12-9-21(10-13-22)11-14-23-15-20-16-5-1-2-6-17(16)23/h1-2,5-6,15,18-19,24H,3-4,7-14H2/t18-,19-/m0/s1
• InChIKey: PKHLDMCSJARBKY-OALUTQOASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.596542
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3662765
• LogD (pH = 7.4): 0.5489085
• Log P: 2.073311
• Molar Refractivity: 96.3101 cm^3
• Polarizability: 38.90465 Å^3
• Polar Surface Area: 44.53 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 1
• Log P: 1.38
• LOG S: -1.96
• Polar Surface Area: 44.53 Å^2