(1S,2S)-2-{4-[(2-phenyl-1H-imidazol-4-yl)methyl]piperazin-1-yl}cyclohexan-1-ol

• ChemBase ID: 679228
• Molecular Formular: C20H28N4O
• Molecular Mass: 340.46252
• Monoisotopic Mass: 340.22631154
• SMILES: n1c([nH]cc1CN1CCN([C@@H]2[C@@H](O)CCCC2)CC1)c1ccccc1
• Canonical SMILES: O[C@H]1CCCC[C@@H]1N1CCN(CC1)Cc1c[nH]c(n1)c1ccccc1
• InChI: InChI=1S/C20H28N4O/c25-19-9-5-4-8-18(19)24-12-10-23(11-13-24)15-17-14-21-20(22-17)16-6-2-1-3-7-16/h1-3,6-7,14,18-19,25H,4-5,8-13,15H2,(H,21,22)/t18-,19-/m0/s1
• InChIKey: PGKKCAQYJMIPIP-OALUTQOASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S)-2-{4-[(2-phenyl-1H-imidazol-4-yl)methyl]piperazin-1-yl}cyclohexan-1-ol
• IUPAC Traditional name: (1S,2S)-2-{4-[(2-phenyl-1H-imidazol-4-yl)methyl]piperazin-1-yl}cyclohexan-1-ol
• Synonyms: (1S*,2S*)-2-{4-[(2-phenyl-1H-imidazol-4-yl)methyl]-1-piperazinyl}cyclohexanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.193647
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.772974
• LogD (pH = 7.4): 1.1401787
• Log P: 2.4739013
• Molar Refractivity: 110.5607 cm^3
• Polarizability: 39.897545 Å^3
• Polar Surface Area: 55.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.11
• LOG S: -2.48
• Polar Surface Area: 55.39 Å^2
• Rotatable Bonds: 4