N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-1H-indole-3-carboxamide

• ChemBase编号: 314881
• 分子式: C24H28ClN3O
• 平均质量: 409.95162
• 单一同位素质量: 409.19209021
• SMILES: c1(C(=O)N(CC2CN(CCc3ccc(Cl)cc3)CCC2)C)c[nH]c2c1cccc2
• Canonical SMILES: Clc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)c1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C24H28ClN3O/c1-27(24(29)22-15-26-23-7-3-2-6-21(22)23)16-19-5-4-13-28(17-19)14-12-18-8-10-20(25)11-9-18/h2-3,6-11,15,19,26H,4-5,12-14,16-17H2,1H3
• InChIKey: GHYWZYDPBVMRSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-1H-indole-3-carboxamide
• IUPAC传统名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-1H-indole-3-carboxamide
• 别名: N-({1-[2-(4-chlorophenyl)ethyl]-3-piperidinyl}methyl)-N-methyl-1H-indole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.377022
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.2813966
• LogD (pH = 7.4): 2.8405495
• Log P: 4.516143
• 摩尔折射率: 120.359 cm^3
• 极化性: 47.13907 Å^3
• 极化表面积: 39.34 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: 2
• 质子供体: 1
• Log P: 4.32
• LOG S: -5.98
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 6