N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-5-fluoro-N-methyl-1H-indole-2-carboxamide

• ChemBase编号: 782455
• 分子式: C24H27ClFN3O
• 平均质量: 427.9420832
• 单一同位素质量: 427.1826684
• SMILES: c1([nH]c2c(c1)cc(cc2)F)C(=O)N(CC1CN(CCc2ccc(Cl)cc2)CCC1)C
• Canonical SMILES: Clc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)c1cc2c([nH]1)ccc(c2)F)C
• InChI: InChI=1S/C24H27ClFN3O/c1-28(24(30)23-14-19-13-21(26)8-9-22(19)27-23)15-18-3-2-11-29(16-18)12-10-17-4-6-20(25)7-5-17/h4-9,13-14,18,27H,2-3,10-12,15-16H2,1H3
• InChIKey: AVSVPJPAEZUPAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-5-fluoro-N-methyl-1H-indole-2-carboxamide
• IUPAC传统名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-5-fluoro-N-methyl-1H-indole-2-carboxamide
• 别名: N-({1-[2-(4-chlorophenyl)ethyl]-3-piperidinyl}methyl)-5-fluoro-N-methyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.407223
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.3182217
• LogD (pH = 7.4): 2.8467627
• Log P: 4.578846
• 摩尔折射率: 120.4529 cm^3
• 极化性: 46.765995 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: 4.54
• LOG S: -6.18
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 6