5-{1-[(2-hydroxy-7-methylquinolin-3-yl)methyl]piperidin-4-yl}-5-methylimidazolidine-2,4-dione

• ChemBase编号: 505840
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: N1C(=O)C(NC1=O)(C1CCN(Cc2c(nc3c(c2)ccc(c3)C)O)CC1)C
• Canonical SMILES: O=C1NC(=O)C(N1)(C)C1CCN(CC1)Cc1cc2ccc(cc2nc1O)C
• InChI: InChI=1S/C20H24N4O3/c1-12-3-4-13-10-14(17(25)21-16(13)9-12)11-24-7-5-15(6-8-24)20(2)18(26)22-19(27)23-20/h3-4,9-10,15H,5-8,11H2,1-2H3,(H,21,25)(H2,22,23,26,27)
• InChIKey: OJMCEUSVJKSYJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(2-hydroxy-7-methylquinolin-3-yl)methyl]piperidin-4-yl}-5-methylimidazolidine-2,4-dione
• IUPAC传统名: 5-{1-[(2-hydroxy-7-methylquinolin-3-yl)methyl]piperidin-4-yl}-5-methylimidazolidine-2,4-dione
• 别名: 5-{1-[(2-hydroxy-7-methylquinolin-3-yl)methyl]piperidin-4-yl}-5-methylimidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 10.10098
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.87675303
• LogD (pH = 7.4): 0.6698788
• Log P: 2.0273156
• 摩尔折射率: 101.6433 cm^3
• 极化性: 40.20657 Å^3
• 极化表面积: 94.56 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: 5
• 质子供体: 3
• Log P: 1.64
• LOG S: -3.29
• 极化表面积: 94.56 Å^2
• 可自由旋转的化学键: 3