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

• ChemBase编号: 573636
• 分子式: C16H20N4O4
• 平均质量: 332.3544
• 单一同位素质量: 332.14845514
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1CC(OCc2cnccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)OCc1cccnc1)CN1C(=O)CNC1=O
• InChI: InChI=1S/C16H20N4O4/c21-14-8-18-16(23)20(14)10-15(22)19-6-2-4-13(9-19)24-11-12-3-1-5-17-7-12/h1,3,5,7,13H,2,4,6,8-11H2,(H,18,23)
• InChIKey: RMHTYIRAGUEQKO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.018491
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2429103
• LogD (pH = 7.4): -1.1835976
• Log P: -1.1827619
• 摩尔折射率: 84.3534 cm^3
• 极化性: 32.64176 Å^3
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.97
• LOG S: -0.81
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 5