N-({1-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]piperidin-3-yl}methyl)thiophene-2-carboxamide

• ChemBase编号: 585367
• 分子式: C21H24ClN3OS
• 平均质量: 401.95276
• 单一同位素质量: 401.13286108
• SMILES: c1([nH]c2c(c1C)cc(cc2)Cl)CN1CC(CNC(=O)c2sccc2)CCC1
• Canonical SMILES: Clc1ccc2c(c1)c(C)c([nH]2)CN1CCCC(C1)CNC(=O)c1cccs1
• InChI: InChI=1S/C21H24ClN3OS/c1-14-17-10-16(22)6-7-18(17)24-19(14)13-25-8-2-4-15(12-25)11-23-21(26)20-5-3-9-27-20/h3,5-7,9-10,15,24H,2,4,8,11-13H2,1H3,(H,23,26)
• InChIKey: NFXWSWXQEALULG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]piperidin-3-yl}methyl)thiophene-2-carboxamide
• IUPAC传统名: N-({1-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]piperidin-3-yl}methyl)thiophene-2-carboxamide
• 别名: N-({1-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]-3-piperidinyl}methyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.15468
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.4214228
• LogD (pH = 7.4): 3.1599073
• Log P: 4.3501096
• 摩尔折射率: 112.5159 cm^3
• 极化性: 43.934837 Å^3
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 4.48
• LOG S: -5.89
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 5