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

• ChemBase编号: 332946
• 分子式: C16H20N4O4
• 平均质量: 332.3544
• 单一同位素质量: 332.14845514
• SMILES: N1C(=O)NC(C1=O)CC(=O)N1CCC(CC1)OCc1ncccc1
• Canonical SMILES: O=C1NC(=O)C(N1)CC(=O)N1CCC(CC1)OCc1ccccn1
• InChI: InChI=1S/C16H20N4O4/c21-14(9-13-15(22)19-16(23)18-13)20-7-4-12(5-8-20)24-10-11-3-1-2-6-17-11/h1-3,6,12-13H,4-5,7-10H2,(H2,18,19,22,23)
• InChIKey: OFTYSMHMOXEWLE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.62896
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3415718
• LogD (pH = 7.4): -1.3360301
• Log P: -1.3333999
• 摩尔折射率: 83.6 cm^3
• 极化性: 32.64283 Å^3
• 极化表面积: 100.63 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: 2
• Log P: -1.07
• LOG S: -0.72
• 极化表面积: 100.63 Å^2
• 可自由旋转的化学键: 5