N,1-dimethyl-N-[1-(3-phenylpropyl)piperidin-3-yl]-1H-indole-2-carboxamide

• ChemBase编号: 656509
• 分子式: C25H31N3O
• 平均质量: 389.53314
• 单一同位素质量: 389.24671263
• SMILES: c1(n(c2c(c1)cccc2)C)C(=O)N(C1CN(CCCc2ccccc2)CCC1)C
• Canonical SMILES: O=C(c1cc2c(n1C)cccc2)N(C1CCCN(C1)CCCc1ccccc1)C
• InChI: InChI=1S/C25H31N3O/c1-26(25(29)24-18-21-13-6-7-15-23(21)27(24)2)22-14-9-17-28(19-22)16-8-12-20-10-4-3-5-11-20/h3-7,10-11,13,15,18,22H,8-9,12,14,16-17,19H2,1-2H3
• InChIKey: BKKSHHHCIVEWNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-N-[1-(3-phenylpropyl)piperidin-3-yl]-1H-indole-2-carboxamide
• IUPAC传统名: N,1-dimethyl-N-[1-(3-phenylpropyl)piperidin-3-yl]indole-2-carboxamide
• 别名: N,1-dimethyl-N-[1-(3-phenylpropyl)-3-piperidinyl]-1H-indole-2-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.4243073
• LogD (pH = 7.4): 3.1271198
• Log P: 4.4555893
• 摩尔折射率: 119.9894 cm^3
• 极化性: 47.094467 Å^3
• 极化表面积: 28.48 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: 3
• 质子供体: 0
• Log P: 4.8
• LOG S: -5.47
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 6