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

• ChemBase编号: 761405
• 分子式: C21H29N3O
• 平均质量: 339.47446
• 单一同位素质量: 339.23106256
• SMILES: c1(c2c(nc(c1)C)cccc2)CN1CCN([C@@H]2[C@@H](O)CCCC2)CC1
• Canonical SMILES: O[C@H]1CCCC[C@@H]1N1CCN(CC1)Cc1cc(C)nc2c1cccc2
• InChI: InChI=1S/C21H29N3O/c1-16-14-17(18-6-2-3-7-19(18)22-16)15-23-10-12-24(13-11-23)20-8-4-5-9-21(20)25/h2-3,6-7,14,20-21,25H,4-5,8-13,15H2,1H3/t20-,21-/m0/s1
• InChIKey: WTCOGDAMDLBUJV-SFTDATJTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.596546
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.44815528
• LogD (pH = 7.4): 1.1631786
• Log P: 2.7751539
• 摩尔折射率: 101.5393 cm^3
• 极化性: 41.23627 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: 3.49
• LOG S: -2.46
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 3