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

• ChemBase编号: 567013
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: C1(C(=O)N(c2c1cccc2)C)(CC(=O)NC1CCNCC1)Cc1ccccc1
• Canonical SMILES: O=C(CC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C)NC1CCNCC1
• InChI: InChI=1S/C23H27N3O2/c1-26-20-10-6-5-9-19(20)23(22(26)28,15-17-7-3-2-4-8-17)16-21(27)25-18-11-13-24-14-12-18/h2-10,18,24H,11-16H2,1H3,(H,25,27)
• InChIKey: PEXUHPHZAFQPQG-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-yl)acetamide
• IUPAC传统名: 2-(3-benzyl-1-methyl-2-oxoindol-3-yl)-N-(piperidin-4-yl)acetamide
• 别名: 2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-piperidin-4-ylacetamide

理论计算性质

JChem

• Acid pKa: 15.663925
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.4218954
• LogD (pH = 7.4): -0.73758966
• Log P: 1.798308
• 摩尔折射率: 109.614 cm^3
• 极化性: 42.652554 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 2.47
• LOG S: -4.06
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5