3-[1-(1H-indole-6-carbonyl)piperidin-4-yl]-N-(3-methylphenyl)propanamide

• ChemBase编号: 605481
• 分子式: C24H27N3O2
• 平均质量: 389.49008
• 单一同位素质量: 389.21032712
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)Nc1cc(ccc1)C)c1cc2[nH]ccc2cc1
• Canonical SMILES: O=C(Nc1cccc(c1)C)CCC1CCN(CC1)C(=O)c1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C24H27N3O2/c1-17-3-2-4-21(15-17)26-23(28)8-5-18-10-13-27(14-11-18)24(29)20-7-6-19-9-12-25-22(19)16-20/h2-4,6-7,9,12,15-16,18,25H,5,8,10-11,13-14H2,1H3,(H,26,28)
• InChIKey: VYARVHLTUFHHDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(1H-indole-6-carbonyl)piperidin-4-yl]-N-(3-methylphenyl)propanamide
• IUPAC传统名: 3-[1-(1H-indole-6-carbonyl)piperidin-4-yl]-N-(3-methylphenyl)propanamide
• 别名: 3-[1-(1H-indol-6-ylcarbonyl)piperidin-4-yl]-N-(3-methylphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.159911
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.024004
• LogD (pH = 7.4): 4.0240045
• Log P: 4.0240045
• 摩尔折射率: 116.8928 cm^3
• 极化性: 44.944717 Å^3
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.64
• LOG S: -4.29
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 5