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

• ChemBase编号: 672378
• 分子式: C24H28FN3O
• 平均质量: 393.4970232
• 单一同位素质量: 393.22164075
• SMILES: c1(C(=O)N(CC2CCN(CCc3c(F)cccc3)CC2)C)c[nH]c2c1cccc2
• Canonical SMILES: CN(C(=O)c1c[nH]c2c1cccc2)CC1CCN(CC1)CCc1ccccc1F
• InChI: InChI=1S/C24H28FN3O/c1-27(24(29)21-16-26-23-9-5-3-7-20(21)23)17-18-10-13-28(14-11-18)15-12-19-6-2-4-8-22(19)25/h2-9,16,18,26H,10-15,17H2,1H3
• InChIKey: NISOUUFTXOOLDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.377085
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.1006479
• LogD (pH = 7.4): 2.843348
• Log P: 4.013243
• 摩尔折射率: 115.8694 cm^3
• 极化性: 44.92123 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: 3.75
• LOG S: -5.46
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 6