3-benzyl-1-methyl-3-{2-[4-(methylamino)piperidin-1-yl]-2-oxoethyl}-2,3-dihydro-1H-indol-2-one

• ChemBase编号: 824086
• 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)N1CCC(CC1)NC)Cc1ccccc1
• Canonical SMILES: CNC1CCN(CC1)C(=O)CC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C
• InChI: InChI=1S/C24H29N3O2/c1-25-19-12-14-27(15-13-19)22(28)17-24(16-18-8-4-3-5-9-18)20-10-6-7-11-21(20)26(2)23(24)29/h3-11,19,25H,12-17H2,1-2H3
• InChIKey: YNSXSLIQPUHYEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzyl-1-methyl-3-{2-[4-(methylamino)piperidin-1-yl]-2-oxoethyl}-2,3-dihydro-1H-indol-2-one
• IUPAC传统名: 3-benzyl-1-methyl-3-{2-[4-(methylamino)piperidin-1-yl]-2-oxoethyl}indol-2-one
• 别名: 3-benzyl-1-methyl-3-{2-[4-(methylamino)piperidin-1-yl]-2-oxoethyl}-1,3-dihydro-2H-indol-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2101551
• LogD (pH = 7.4): -0.7688152
• Log P: 2.021984
• 摩尔折射率: 114.5107 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: 2.89
• LOG S: -4.52
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5