3-{2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-2-oxoethyl}-5-methyl-2,3-dihydro-1H-indol-2-one

• ChemBase编号: 410136
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: C1(=O)Nc2c(C1CC(=O)N1CCC(c3ncc(cc3)C)(CC1)O)cc(cc2)C
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)CC1C(=O)Nc2c1cc(C)cc2
• InChI: InChI=1S/C22H25N3O3/c1-14-3-5-18-16(11-14)17(21(27)24-18)12-20(26)25-9-7-22(28,8-10-25)19-6-4-15(2)13-23-19/h3-6,11,13,17,28H,7-10,12H2,1-2H3,(H,24,27)
• InChIKey: ABUUTRDQAQXHNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-2-oxoethyl}-5-methyl-2,3-dihydro-1H-indol-2-one
• IUPAC传统名: 3-{2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-2-oxoethyl}-5-methyl-1,3-dihydroindol-2-one
• 别名: 3-{2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-2-oxoethyl}-5-methyl-1,3-dihydro-2H-indol-2-one

理论计算性质

JChem

• Acid pKa: 12.759283
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4225049
• LogD (pH = 7.4): 1.53936
• Log P: 1.541095
• 摩尔折射率: 107.8214 cm^3
• 极化性: 40.691166 Å^3
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.4
• LOG S: -3.16
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 3