N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-1-methylpiperidine-4-carboxamide

• ChemBase编号: 562812
• 分子式: C23H26ClN3O
• 平均质量: 395.92504
• 单一同位素质量: 395.17644015
• SMILES: c1([nH]c2c(c1C)cc(cc2CNC(=O)C1CCN(CC1)C)Cl)c1ccccc1
• Canonical SMILES: CN1CCC(CC1)C(=O)NCc1cc(Cl)cc2c1[nH]c(c2C)c1ccccc1
• InChI: InChI=1S/C23H26ClN3O/c1-15-20-13-19(24)12-18(14-25-23(28)17-8-10-27(2)11-9-17)22(20)26-21(15)16-6-4-3-5-7-16/h3-7,12-13,17,26H,8-11,14H2,1-2H3,(H,25,28)
• InChIKey: LQHQQTQKIGBBJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-1-methylpiperidine-4-carboxamide
• IUPAC传统名: N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-1-methylpiperidine-4-carboxamide
• 别名: N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-1-methylpiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.125163
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.0323204
• LogD (pH = 7.4): 2.6635754
• Log P: 4.187941
• 摩尔折射率: 115.6477 cm^3
• 极化性: 46.89182 Å^3
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 4.41
• LOG S: -5.85
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 4