5-ethyl-5-{1-[(8-hydroxyquinolin-2-yl)methyl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase编号: 784782
• 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(Cc2nc3c(O)cccc3cc2)CC1)CC
• Canonical SMILES: CCC1(NC(=O)NC1=O)C1CCN(CC1)Cc1ccc2c(n1)c(O)ccc2
• InChI: InChI=1S/C20H24N4O3/c1-2-20(18(26)22-19(27)23-20)14-8-10-24(11-9-14)12-15-7-6-13-4-3-5-16(25)17(13)21-15/h3-7,14,25H,2,8-12H2,1H3,(H2,22,23,26,27)
• InChIKey: PCJVDRQQSNYHAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-5-{1-[(8-hydroxyquinolin-2-yl)methyl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC传统名: 5-ethyl-5-{1-[(8-hydroxyquinolin-2-yl)methyl]piperidin-4-yl}imidazolidine-2,4-dione
• 别名: 5-ethyl-5-{1-[(8-hydroxyquinolin-2-yl)methyl]piperidin-4-yl}imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 9.268398
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.18902865
• LogD (pH = 7.4): 1.4669179
• Log P: 1.7048591
• 摩尔折射率: 100.2904 cm^3
• 极化性: 40.289066 Å^3
• 极化表面积: 94.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.63
• LOG S: -2.7
• 极化表面积: 94.56 Å^2
• 可自由旋转的化学键: 4