5-{2-oxo-2-[4-(pyridin-3-yloxy)piperidin-1-yl]ethyl}imidazolidine-2,4-dione

• ChemBase编号: 708933
• 分子式: C15H18N4O4
• 平均质量: 318.32782
• 单一同位素质量: 318.13280508
• SMILES: N1C(=O)NC(C1=O)CC(=O)N1CCC(CC1)Oc1cnccc1
• Canonical SMILES: O=C1NC(=O)C(N1)CC(=O)N1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C15H18N4O4/c20-13(8-12-14(21)18-15(22)17-12)19-6-3-10(4-7-19)23-11-2-1-5-16-9-11/h1-2,5,9-10,12H,3-4,6-8H2,(H2,17,18,21,22)
• InChIKey: AGZRFJUROCYTCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-oxo-2-[4-(pyridin-3-yloxy)piperidin-1-yl]ethyl}imidazolidine-2,4-dione
• IUPAC传统名: 5-{2-oxo-2-[4-(pyridin-3-yloxy)piperidin-1-yl]ethyl}imidazolidine-2,4-dione
• 别名: 5-{2-oxo-2-[4-(pyridin-3-yloxy)piperidin-1-yl]ethyl}imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 9.624215
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5165933
• LogD (pH = 7.4): -1.4518219
• Log P: -1.4483198
• 摩尔折射率: 79.0183 cm^3
• 极化性: 30.806904 Å^3
• 极化表面积: 100.63 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: 2
• Log P: -0.68
• LOG S: -2.25
• 极化表面积: 100.63 Å^2
• 可自由旋转的化学键: 4