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

• ChemBase编号: 519099
• 分子式: C26H33N3O2
• 平均质量: 419.55912
• 单一同位素质量: 419.25727731
• SMILES: c1(cn(c2c1cccc2)C)C(=O)N(CC1CN(CCc2ccc(cc2)OC)CCC1)C
• Canonical SMILES: COc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)c1cn(c2c1cccc2)C)C
• InChI: InChI=1S/C26H33N3O2/c1-27-19-24(23-8-4-5-9-25(23)27)26(30)28(2)17-21-7-6-15-29(18-21)16-14-20-10-12-22(31-3)13-11-20/h4-5,8-13,19,21H,6-7,14-18H2,1-3H3
• InChIKey: YIKWIGJCJUJCOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.729324
• LogD (pH = 7.4): 2.2724109
• Log P: 3.978103
• 摩尔折射率: 126.9141 cm^3
• 极化性: 49.57774 Å^3
• 极化表面积: 37.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.69
• LOG S: -5.08
• 极化表面积: 37.71 Å^2
• 可自由旋转的化学键: 6