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

• ChemBase编号: 437620
• 分子式: C25H31N3O
• 平均质量: 389.53314
• 单一同位素质量: 389.24671263
• SMILES: c1([nH]c2c(c1)cccc2)C(=O)N(CC1CN(CCc2c(C)cccc2)CCC1)C
• Canonical SMILES: O=C(c1cc2c([nH]1)cccc2)N(CC1CCCN(C1)CCc1ccccc1C)C
• InChI: InChI=1S/C25H31N3O/c1-19-8-3-4-10-21(19)13-15-28-14-7-9-20(18-28)17-27(2)25(29)24-16-22-11-5-6-12-23(22)26-24/h3-6,8,10-12,16,20,26H,7,9,13-15,17-18H2,1-2H3
• InChIKey: ILSIJFJYPWRPBW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.3359165
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.99368787
• LogD (pH = 7.4): 2.366918
• Log P: 4.3455205
• 摩尔折射率: 120.4729 cm^3
• 极化性: 47.09719 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: 4.06
• LOG S: -5.43
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 6