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

• ChemBase编号: 494892
• 分子式: C26H32FN3O2
• 平均质量: 437.5495832
• 单一同位素质量: 437.2478555
• SMILES: c1(n(c2c(c1)cccc2)C)C(=O)N(CC1CCN(Cc2c(F)cccc2)CC1)CCOC
• Canonical SMILES: COCCN(C(=O)c1cc2c(n1C)cccc2)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C26H32FN3O2/c1-28-24-10-6-4-7-21(24)17-25(28)26(31)30(15-16-32-2)18-20-11-13-29(14-12-20)19-22-8-3-5-9-23(22)27/h3-10,17,20H,11-16,18-19H2,1-2H3
• InChIKey: CWELKWSJYPPZIH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3315282
• LogD (pH = 7.4): 3.0981128
• Log P: 3.8212838
• 摩尔折射率: 126.9321 cm^3
• 极化性: 49.279903 Å^3
• 极化表面积: 37.71 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.18
• LOG S: -4.61
• 极化表面积: 37.71 Å^2
• 可自由旋转的化学键: 7