(1S,2S)-2-(4-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}piperazin-1-yl)cyclohexan-1-ol

• ChemBase编号: 704886
• 分子式: C22H36N2O2
• 平均质量: 360.53344
• 单一同位素质量: 360.2776784
• SMILES: N1([C@@H]2[C@@H](O)CCCC2)CCN(Cc2ccc(CCC(O)(C)C)cc2)CC1
• Canonical SMILES: O[C@H]1CCCC[C@@H]1N1CCN(CC1)Cc1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C22H36N2O2/c1-22(2,26)12-11-18-7-9-19(10-8-18)17-23-13-15-24(16-14-23)20-5-3-4-6-21(20)25/h7-10,20-21,25-26H,3-6,11-17H2,1-2H3/t20-,21-/m0/s1
• InChIKey: XJTHVVZTRCRNDQ-SFTDATJTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.531073
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.019630086
• LogD (pH = 7.4): 1.6029608
• Log P: 3.1491609
• 摩尔折射率: 108.2554 cm^3
• 极化性: 42.561928 Å^3
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.89
• LOG S: -2.44
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 6