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

• ChemBase编号: 620277
• 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)NC1CCN(CC1)C)Cc1ccccc1
• Canonical SMILES: CN1CCC(CC1)NC(=O)CC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C
• InChI: InChI=1S/C24H29N3O2/c1-26-14-12-19(13-15-26)25-22(28)17-24(16-18-8-4-3-5-9-18)20-10-6-7-11-21(20)27(2)23(24)29/h3-11,19H,12-17H2,1-2H3,(H,25,28)
• InChIKey: BPCRUKXNYDPHMZ-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-(1-methylpiperidin-4-yl)acetamide
• IUPAC传统名: 2-(3-benzyl-1-methyl-2-oxoindol-3-yl)-N-(1-methylpiperidin-4-yl)acetamide
• 别名: 2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-(1-methylpiperidin-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.699598
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7553718
• LogD (pH = 7.4): 0.98088074
• Log P: 2.181356
• 摩尔折射率: 114.9087 cm^3
• 极化性: 44.49621 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 2.87
• LOG S: -4.5
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5