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

• ChemBase编号: 324512
• 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)(CC(=O)NCC1CCNCC1)Cc1ccccc1
• Canonical SMILES: O=C(CC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C)NCC1CCNCC1
• InChI: InChI=1S/C24H29N3O2/c1-27-21-10-6-5-9-20(21)24(23(27)29,15-18-7-3-2-4-8-18)16-22(28)26-17-19-11-13-25-14-12-19/h2-10,19,25H,11-17H2,1H3,(H,26,28)
• InChIKey: KHLCSWFBBZTFIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.81381
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.9623573
• LogD (pH = 7.4): -0.2947067
• Log P: 2.2589087
• 摩尔折射率: 114.432 cm^3
• 极化性: 44.49621 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: 2.75
• LOG S: -4.4
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6