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

• ChemBase编号: 759314
• 分子式: C14H17N5O3
• 平均质量: 303.31648
• 单一同位素质量: 303.13313943
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1CCN(CC1)c1cnccc1
• Canonical SMILES: O=C(N1CCN(CC1)c1cccnc1)CN1C(=O)CNC1=O
• InChI: InChI=1S/C14H17N5O3/c20-12-9-16-14(22)19(12)10-13(21)18-6-4-17(5-7-18)11-2-1-3-15-8-11/h1-3,8H,4-7,9-10H2,(H,16,22)
• InChIKey: MIMCWIVRZYOQIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.897635
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8753603
• LogD (pH = 7.4): -1.5933152
• Log P: -1.5875843
• 摩尔折射率: 78.0347 cm^3
• 极化性: 29.417042 Å^3
• 极化表面积: 85.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.5
• LOG S: -1.44
• 极化表面积: 85.85 Å^2
• 可自由旋转的化学键: 3