(1S,2S)-2-{4-[(6-methylpyridin-3-yl)methyl]piperazin-1-yl}cyclohexan-1-ol

• ChemBase编号: 841902
• 分子式: C17H27N3O
• 平均质量: 289.41578
• 单一同位素质量: 289.2154125
• SMILES: N1([C@@H]2[C@@H](O)CCCC2)CCN(Cc2cnc(cc2)C)CC1
• Canonical SMILES: O[C@H]1CCCC[C@@H]1N1CCN(CC1)Cc1ccc(nc1)C
• InChI: InChI=1S/C17H27N3O/c1-14-6-7-15(12-18-14)13-19-8-10-20(11-9-19)16-4-2-3-5-17(16)21/h6-7,12,16-17,21H,2-5,8-11,13H2,1H3/t16-,17-/m0/s1
• InChIKey: GZBYUYSDKLSTCQ-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S)-2-{4-[(6-methylpyridin-3-yl)methyl]piperazin-1-yl}cyclohexan-1-ol
• IUPAC传统名: (1S,2S)-2-{4-[(6-methylpyridin-3-yl)methyl]piperazin-1-yl}cyclohexan-1-ol
• 别名: (1S*,2S*)-2-{4-[(6-methyl-3-pyridinyl)methyl]-1-piperazinyl}cyclohexanol

理论计算性质

JChem

• Acid pKa: 14.59654
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7060735
• LogD (pH = 7.4): -0.005611529
• Log P: 1.3998269
• 摩尔折射率: 85.4611 cm^3
• 极化性: 33.669743 Å^3
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.11
• LOG S: -1.42
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 3