1-{2-oxo-2-[4-(5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethyl}imidazolidine-2,4-dione

• ChemBase编号: 664015
• 分子式: C18H20N6O4
• 平均质量: 384.3892
• 单一同位素质量: 384.15460315
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)CN2C(=O)NC(=O)C2)CC1)c1ccccc1
• Canonical SMILES: O=C1NC(=O)N(C1)CC(=O)N1CCC(CC1)c1n[nH]c(=O)n1c1ccccc1
• InChI: InChI=1S/C18H20N6O4/c25-14-10-23(17(27)19-14)11-15(26)22-8-6-12(7-9-22)16-20-21-18(28)24(16)13-4-2-1-3-5-13/h1-5,12H,6-11H2,(H,21,28)(H,19,25,27)
• InChIKey: CCIRIYJLPGWIBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.323939
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.48998147
• LogD (pH = 7.4): -0.49485677
• Log P: -0.48991913
• 摩尔折射率: 97.2211 cm^3
• 极化性: 37.06014 Å^3
• 极化表面积: 114.42 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: -1.26
• LOG S: -2.24
• 极化表面积: 120.4 Å^2
• 可自由旋转的化学键: 4