(1S,2S)-2-{4-[(5-methyl-2-phenyl-1H-imidazol-4-yl)methyl]piperazin-1-yl}cyclohexan-1-ol

• ChemBase编号: 821146
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: n1c(c([nH]c1c1ccccc1)C)CN1CCN([C@@H]2[C@@H](O)CCCC2)CC1
• Canonical SMILES: O[C@H]1CCCC[C@@H]1N1CCN(CC1)Cc1nc([nH]c1C)c1ccccc1
• InChI: InChI=1S/C21H30N4O/c1-16-18(23-21(22-16)17-7-3-2-4-8-17)15-24-11-13-25(14-12-24)19-9-5-6-10-20(19)26/h2-4,7-8,19-20,26H,5-6,9-15H2,1H3,(H,22,23)/t19-,20-/m0/s1
• InChIKey: ABBCXSPUWPFGHO-PMACEKPBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S)-2-{4-[(5-methyl-2-phenyl-1H-imidazol-4-yl)methyl]piperazin-1-yl}cyclohexan-1-ol
• IUPAC传统名: (1S,2S)-2-{4-[(5-methyl-2-phenyl-1H-imidazol-4-yl)methyl]piperazin-1-yl}cyclohexan-1-ol
• 别名: (1S*,2S*)-2-{4-[(5-methyl-2-phenyl-1H-imidazol-4-yl)methyl]-1-piperazinyl}cyclohexanol

理论计算性质

JChem

• 极化性: 41.661797 Å^3
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 12.516623
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8183829
• LogD (pH = 7.4): 1.3235618
• Log P: 2.6734626
• 摩尔折射率: 115.7104 cm^3

Provided by Chembridge

• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2
• Log P: 3.25
• LOG S: -2.98