3-benzyl-3-[2-(4-methoxypiperidin-1-yl)-2-oxoethyl]-1-methyl-2,3-dihydro-1H-indol-2-one

• ChemBase编号: 654593
• 分子式: C24H28N2O3
• 平均质量: 392.49072
• 单一同位素质量: 392.20999277
• SMILES: C1(C(=O)N(c2c1cccc2)C)(CC(=O)N1CCC(CC1)OC)Cc1ccccc1
• Canonical SMILES: COC1CCN(CC1)C(=O)CC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C
• InChI: InChI=1S/C24H28N2O3/c1-25-21-11-7-6-10-20(21)24(23(25)28,16-18-8-4-3-5-9-18)17-22(27)26-14-12-19(29-2)13-15-26/h3-11,19H,12-17H2,1-2H3
• InChIKey: GAKIMSRQODRPGK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3394117
• LogD (pH = 7.4): 2.339412
• Log P: 2.339412
• 摩尔折射率: 112.8298 cm^3
• 极化性: 43.655087 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 3.24
• LOG S: -4.83
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5