2-[1-(2,2-dimethylpropyl)-4-(1H-indol-3-ylmethyl)piperazin-2-yl]ethan-1-ol

• ChemBase编号: 412936
• 分子式: C20H31N3O
• 平均质量: 329.47964
• 单一同位素质量: 329.24671263
• SMILES: c1(c[nH]c2c1cccc2)CN1CC(N(CC(C)(C)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1CC(C)(C)C)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H31N3O/c1-20(2,3)15-23-10-9-22(14-17(23)8-11-24)13-16-12-21-19-7-5-4-6-18(16)19/h4-7,12,17,21,24H,8-11,13-15H2,1-3H3
• InChIKey: HNEAKKWMVUHQNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,2-dimethylpropyl)-4-(1H-indol-3-ylmethyl)piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(2,2-dimethylpropyl)-4-(1H-indol-3-ylmethyl)piperazin-2-yl]ethanol
• 别名: 2-[1-(2,2-dimethylpropyl)-4-(1H-indol-3-ylmethyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.645644
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.37657496
• LogD (pH = 7.4): 1.1202002
• Log P: 2.912453
• 摩尔折射率: 100.7075 cm^3
• 极化性: 40.64279 Å^3
• 极化表面积: 42.5 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: 3
• 质子供体: 2
• Log P: 3.93
• LOG S: -1.68
• 极化表面积: 42.5 Å^2
• 可自由旋转的化学键: 6