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

• ChemBase编号: 486727
• 分子式: C20H31N3O
• 平均质量: 329.47964
• 单一同位素质量: 329.24671263
• SMILES: N1(C(CN(Cc2[nH]c3c(c2)cccc3)CC1)CCO)CC(C)(C)C
• Canonical SMILES: OCCC1CN(CCN1CC(C)(C)C)Cc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C20H31N3O/c1-20(2,3)15-23-10-9-22(14-18(23)8-11-24)13-17-12-16-6-4-5-7-19(16)21-17/h4-7,12,18,21,24H,8-11,13-15H2,1-3H3
• InChIKey: ISOXFQUFDFKPIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 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
• Acid pKa: 15.470865
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.3387962
• LogD (pH = 7.4): 1.2813777
• Log P: 2.8324542
• 摩尔折射率: 100.585 cm^3
• 极化性: 40.64297 Å^3

Provided by Chembridge

• 极化表面积: 42.5 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 2
• Log P: 3.93
• LOG S: -1.87