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

• ChemBase编号: 523621
• 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)(CCC(=O)N1CCC(CC1)O)Cc1ccccc1
• Canonical SMILES: OC1CCN(CC1)C(=O)CCC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C
• InChI: InChI=1S/C24H28N2O3/c1-25-21-10-6-5-9-20(21)24(23(25)29,17-18-7-3-2-4-8-18)14-11-22(28)26-15-12-19(27)13-16-26/h2-10,19,27H,11-17H2,1H3
• InChIKey: IMRGKRBXNVFDIQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.177588
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.140854
• LogD (pH = 7.4): 2.1408541
• Log P: 2.1408541
• 摩尔折射率: 112.6796 cm^3
• 极化性: 43.582237 Å^3
• 极化表面积: 60.85 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: 1
• Log P: 2.79
• LOG S: -4.44
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5