2-[4-(1,7-dimethyl-1H-indole-2-carbonyl)-1-(2-methylpropyl)piperazin-2-yl]ethan-1-ol

• ChemBase编号: 479916
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: c1(n(c2c(c1)cccc2C)C)C(=O)N1CC(N(CC1)CC(C)C)CCO
• Canonical SMILES: OCCC1CN(CCN1CC(C)C)C(=O)c1cc2c(n1C)c(C)ccc2
• InChI: InChI=1S/C21H31N3O2/c1-15(2)13-23-9-10-24(14-18(23)8-11-25)21(26)19-12-17-7-5-6-16(3)20(17)22(19)4/h5-7,12,15,18,25H,8-11,13-14H2,1-4H3
• InChIKey: VVYKYWDAQLKPCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(1,7-dimethyl-1H-indole-2-carbonyl)-1-(2-methylpropyl)piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[4-(1,7-dimethylindole-2-carbonyl)-1-(2-methylpropyl)piperazin-2-yl]ethanol
• 别名: 2-{4-[(1,7-dimethyl-1H-indol-2-yl)carbonyl]-1-isobutyl-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921739
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.19613202
• LogD (pH = 7.4): 1.9428263
• Log P: 2.5481462
• 摩尔折射率: 106.4539 cm^3
• 极化性: 41.74238 Å^3
• 极化表面积: 48.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.66
• LOG S: -3.22
• 极化表面积: 48.71 Å^2
• 可自由旋转的化学键: 5