N-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)-1H-indole-6-carboxamide

• ChemBase编号: 342303
• 分子式: C25H31N3O
• 平均质量: 389.53314
• 单一同位素质量: 389.24671263
• SMILES: C(=O)(N(CC1CN(CCc2c(C)cccc2)CCC1)C)c1cc2[nH]ccc2cc1
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)[nH]cc2)CC1CCCN(C1)CCc1ccccc1C
• InChI: InChI=1S/C25H31N3O/c1-19-6-3-4-8-21(19)12-15-28-14-5-7-20(18-28)17-27(2)25(29)23-10-9-22-11-13-26-24(22)16-23/h3-4,6,8-11,13,16,20,26H,5,7,12,14-15,17-18H2,1-2H3
• InChIKey: YLBCVTSQFAGTNY-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-6-carboxamide
• IUPAC传统名: N-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)-1H-indole-6-carboxamide
• 别名: N-methyl-N-({1-[2-(2-methylphenyl)ethyl]-3-piperidinyl}methyl)-1H-indole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 15.060208
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.0881331
• LogD (pH = 7.4): 2.4927719
• Log P: 4.4255195
• 摩尔折射率: 120.5954 cm^3
• 极化性: 47.092274 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: 3.96
• LOG S: -5.3
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 6