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

• ChemBase编号: 843253
• 分子式: C15H18N4O4
• 平均质量: 318.32782
• 单一同位素质量: 318.13280508
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1CCC(CC1)Oc1cnccc1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1cccnc1)CN1C(=O)CNC1=O
• InChI: InChI=1S/C15H18N4O4/c20-13-9-17-15(22)19(13)10-14(21)18-6-3-11(4-7-18)23-12-2-1-5-16-8-12/h1-2,5,8,11H,3-4,6-7,9-10H2,(H,17,22)
• InChIKey: KTUGKZKOCBRTDY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.880278
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7418541
• LogD (pH = 7.4): -1.6745746
• Log P: -1.6736128
• 摩尔折射率: 79.4703 cm^3
• 极化性: 30.806904 Å^3
• 极化表面积: 91.84 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: 1
• Log P: -0.5
• LOG S: -2.4
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 4