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

• ChemBase编号: 421186
• 分子式: C16H18N4O4
• 平均质量: 330.33852
• 单一同位素质量: 330.13280508
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1CC(C(=O)c2cnccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1cccnc1)CN1C(=O)CNC1=O
• InChI: InChI=1S/C16H18N4O4/c21-13-8-18-16(24)20(13)10-14(22)19-6-2-4-12(9-19)15(23)11-3-1-5-17-7-11/h1,3,5,7,12H,2,4,6,8-10H2,(H,18,24)
• InChIKey: QZILRZADZFGELV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.715548
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3500985
• LogD (pH = 7.4): -1.3426834
• Log P: -1.3425668
• 摩尔折射率: 83.5311 cm^3
• 极化性: 32.021637 Å^3
• 极化表面积: 99.68 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: -0.9
• LOG S: -2.15
• 极化表面积: 99.68 Å^2
• 可自由旋转的化学键: 4