N-(3,4-dimethylphenyl)-1-(1-methyl-1H-indole-3-carbonyl)piperidin-3-amine

• ChemBase编号: 823263
• 分子式: C23H27N3O
• 平均质量: 361.47998
• 单一同位素质量: 361.2154125
• SMILES: c1(C(=O)N2CC(Nc3cc(c(cc3)C)C)CCC2)cn(c2c1cccc2)C
• Canonical SMILES: O=C(c1cn(c2c1cccc2)C)N1CCCC(C1)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C23H27N3O/c1-16-10-11-18(13-17(16)2)24-19-7-6-12-26(14-19)23(27)21-15-25(3)22-9-5-4-8-20(21)22/h4-5,8-11,13,15,19,24H,6-7,12,14H2,1-3H3
• InChIKey: IGHGJSNFCFMHKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dimethylphenyl)-1-(1-methyl-1H-indole-3-carbonyl)piperidin-3-amine
• IUPAC传统名: N-(3,4-dimethylphenyl)-1-(1-methylindole-3-carbonyl)piperidin-3-amine
• 别名: N-(3,4-dimethylphenyl)-1-[(1-methyl-1H-indol-3-yl)carbonyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.211007
• LogD (pH = 7.4): 4.358338
• Log P: 4.360583
• 摩尔折射率: 112.4894 cm^3
• 极化性: 42.918938 Å^3
• 极化表面积: 37.27 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.59
• LOG S: -6.83
• 极化表面积: 37.27 Å^2
• 可自由旋转的化学键: 3