2-{4-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]-1-(2-methylpropyl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 734916
• 分子式: C20H30ClN3O
• 平均质量: 363.9247
• 单一同位素质量: 363.20774028
• SMILES: c1([nH]c2c(c1C)cc(cc2)Cl)CN1CC(N(CC(C)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1CC(C)C)Cc1[nH]c2c(c1C)cc(cc2)Cl
• InChI: InChI=1S/C20H30ClN3O/c1-14(2)11-24-8-7-23(12-17(24)6-9-25)13-20-15(3)18-10-16(21)4-5-19(18)22-20/h4-5,10,14,17,22,25H,6-9,11-13H2,1-3H3
• InChIKey: BGLAGLJDATUVLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]-1-(2-methylpropyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]-1-(2-methylpropyl)piperazin-2-yl}ethanol
• 别名: 2-{4-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]-1-isobutyl-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.847646
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.31734988
• LogD (pH = 7.4): 1.8554549
• Log P: 3.5719192
• 摩尔折射率: 106.0329 cm^3
• 极化性: 42.374313 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: 4.86
• LOG S: -2.92
• 极化表面积: 42.5 Å^2
• 可自由旋转的化学键: 5