N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-3-carboxamide

• ChemBase编号: 822245
• 分子式: C22H26ClN3O2
• 平均质量: 399.91374
• 单一同位素质量: 399.17135477
• SMILES: c1(c2c([nH]c1C)CCCC2=O)C(=O)NC1CN(Cc2ccc(Cl)cc2)CCC1
• Canonical SMILES: Clc1ccc(cc1)CN1CCCC(C1)NC(=O)c1c(C)[nH]c2c1C(=O)CCC2
• InChI: InChI=1S/C22H26ClN3O2/c1-14-20(21-18(24-14)5-2-6-19(21)27)22(28)25-17-4-3-11-26(13-17)12-15-7-9-16(23)10-8-15/h7-10,17,24H,2-6,11-13H2,1H3,(H,25,28)
• InChIKey: RAUMOWBMWHRDHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-3-carboxamide
• IUPAC传统名: N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-2-methyl-4-oxo-1,5,6,7-tetrahydroindole-3-carboxamide
• 别名: N-[1-(4-chlorobenzyl)-3-piperidinyl]-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-3-carboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 10.943634
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2618833
• LogD (pH = 7.4): 3.1702893
• Log P: 3.2117069
• 摩尔折射率: 112.8895 cm^3
• 极化性: 42.636326 Å^3
• 极化表面积: 65.2 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 2
• Log P: 2.42
• LOG S: -4.18
• 极化表面积: 65.2 Å^2