1-{2-[4-hydroxy-4-(pyridin-3-yl)piperidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione

• ChemBase编号: 559416
• 分子式: C15H18N4O4
• 平均质量: 318.32782
• 单一同位素质量: 318.13280508
• SMILES: C1(=O)NC(=O)CN1CC(=O)N1CCC(CC1)(c1cnccc1)O
• Canonical SMILES: O=C1NC(=O)N(C1)CC(=O)N1CCC(CC1)(O)c1cccnc1
• InChI: InChI=1S/C15H18N4O4/c20-12-9-19(14(22)17-12)10-13(21)18-6-3-15(23,4-7-18)11-2-1-5-16-8-11/h1-2,5,8,23H,3-4,6-7,9-10H2,(H,17,20,22)
• InChIKey: CQVYNCUJKARFNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[4-hydroxy-4-(pyridin-3-yl)piperidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• IUPAC传统名: 1-{2-[4-hydroxy-4-(pyridin-3-yl)piperidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• 别名: 1-[2-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)-2-oxoethyl]imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 9.617721
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.4140356
• LogD (pH = 7.4): -2.3628566
• Log P: -2.3595226
• 摩尔折射率: 79.7126 cm^3
• 极化性: 30.746243 Å^3
• 极化表面积: 102.84 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: 2
• Log P: -1.73
• LOG S: -1.35
• 极化表面积: 102.84 Å^2
• 可自由旋转的化学键: 3