3-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-(piperidin-4-yl)propanamide

• ChemBase编号: 826552
• 分子式: C24H29N3O2
• 平均质量: 391.50596
• 单一同位素质量: 391.22597718
• SMILES: C1(C(=O)N(c2c1cccc2)C)(CCC(=O)NC1CCNCC1)Cc1ccccc1
• Canonical SMILES: O=C(NC1CCNCC1)CCC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C
• InChI: InChI=1S/C24H29N3O2/c1-27-21-10-6-5-9-20(21)24(23(27)29,17-18-7-3-2-4-8-18)14-11-22(28)26-19-12-15-25-16-13-19/h2-10,19,25H,11-17H2,1H3,(H,26,28)
• InChIKey: VUEYJENQZBEZQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-(piperidin-4-yl)propanamide
• IUPAC传统名: 3-(3-benzyl-1-methyl-2-oxoindol-3-yl)-N-(piperidin-4-yl)propanamide
• 别名: 3-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-piperidin-4-ylpropanamide

理论计算性质

JChem

• Acid pKa: 15.72151
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.9773268
• LogD (pH = 7.4): -0.293021
• Log P: 2.2428768
• 摩尔折射率: 114.215 cm^3
• 极化性: 44.496277 Å^3
• 极化表面积: 61.44 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: 2
• Log P: 2.73
• LOG S: -4.39
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6