2-{4-[(1-methyl-1H-indol-3-yl)methyl]-1-(2-methylpropyl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 861249
• 分子式: C20H31N3O
• 平均质量: 329.47964
• 单一同位素质量: 329.24671263
• SMILES: c1(cn(c2c1cccc2)C)CN1CC(N(CC(C)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1CC(C)C)Cc1cn(c2c1cccc2)C
• InChI: InChI=1S/C20H31N3O/c1-16(2)12-23-10-9-22(15-18(23)8-11-24)14-17-13-21(3)20-7-5-4-6-19(17)20/h4-7,13,16,18,24H,8-12,14-15H2,1-3H3
• InChIKey: KGGIVTRYUGCJES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(1-methyl-1H-indol-3-yl)methyl]-1-(2-methylpropyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(1-methylindol-3-yl)methyl]-1-(2-methylpropyl)piperazin-2-yl}ethanol
• 别名: 2-{1-isobutyl-4-[(1-methyl-1H-indol-3-yl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921761
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.57865155
• LogD (pH = 7.4): 0.8384895
• Log P: 2.7581282
• 摩尔折射率: 101.2061 cm^3
• 极化性: 40.558327 Å^3
• 极化表面积: 31.64 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: 1
• Log P: 4.0
• LOG S: -2.03
• 极化表面积: 31.64 Å^2
• 可自由旋转的化学键: 5