5-[1-(4-methylquinolin-2-yl)piperidin-4-yl]-5-(pyridin-3-yl)imidazolidine-2,4-dione

• ChemBase编号: 531266
• 分子式: C23H23N5O2
• 平均质量: 401.46102
• 单一同位素质量: 401.185175
• SMILES: C1(=O)NC(=O)NC1(c1cnccc1)C1CCN(c2nc3c(c(c2)C)cccc3)CC1
• Canonical SMILES: O=C1NC(=O)C(N1)(C1CCN(CC1)c1cc(C)c2c(n1)cccc2)c1cccnc1
• InChI: InChI=1S/C23H23N5O2/c1-15-13-20(25-19-7-3-2-6-18(15)19)28-11-8-16(9-12-28)23(17-5-4-10-24-14-17)21(29)26-22(30)27-23/h2-7,10,13-14,16H,8-9,11-12H2,1H3,(H2,26,27,29,30)
• InChIKey: ACXSUOPXOHAFQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(4-methylquinolin-2-yl)piperidin-4-yl]-5-(pyridin-3-yl)imidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(4-methylquinolin-2-yl)piperidin-4-yl]-5-(pyridin-3-yl)imidazolidine-2,4-dione
• 别名: 5-[1-(4-methylquinolin-2-yl)piperidin-4-yl]-5-pyridin-3-ylimidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 9.798844
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8593884
• LogD (pH = 7.4): 2.9213274
• Log P: 2.9885552
• 摩尔折射率: 113.2554 cm^3
• 极化性: 44.21904 Å^3
• 极化表面积: 87.22 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: 1.41
• LOG S: -3.33
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 3