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

• ChemBase编号: 460395
• 分子式: C23H37N3O
• 平均质量: 371.55938
• 单一同位素质量: 371.29366282
• SMILES: n1(c(c(c2c1cccc2)CN(CC1CCN(CC1)CCO)C)C)CC(C)C
• Canonical SMILES: OCCN1CCC(CC1)CN(Cc1c(C)n(c2c1cccc2)CC(C)C)C
• InChI: InChI=1S/C23H37N3O/c1-18(2)15-26-19(3)22(21-7-5-6-8-23(21)26)17-24(4)16-20-9-11-25(12-10-20)13-14-27/h5-8,18,20,27H,9-17H2,1-4H3
• InChIKey: BJAPJSRXDICMTQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.593254
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.2034214
• LogD (pH = 7.4): -0.8315184
• Log P: 3.47825
• 摩尔折射率: 116.0392 cm^3
• 极化性: 46.015686 Å^3
• 极化表面积: 31.64 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.31
• LOG S: -4.58
• 极化表面积: 31.64 Å^2
• 可自由旋转的化学键: 8