5-{3-oxo-3-[4-(pyridin-3-yl)piperazin-1-yl]propyl}imidazolidine-2,4-dione

• ChemBase编号: 535150
• 分子式: C15H19N5O3
• 平均质量: 317.34306
• 单一同位素质量: 317.14878949
• SMILES: N1C(=O)NC(C1=O)CCC(=O)N1CCN(CC1)c1cnccc1
• Canonical SMILES: O=C1NC(=O)C(N1)CCC(=O)N1CCN(CC1)c1cccnc1
• InChI: InChI=1S/C15H19N5O3/c21-13(4-3-12-14(22)18-15(23)17-12)20-8-6-19(7-9-20)11-2-1-5-16-10-11/h1-2,5,10,12H,3-4,6-9H2,(H2,17,18,22,23)
• InChIKey: MOCDMUMSDFCTSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-oxo-3-[4-(pyridin-3-yl)piperazin-1-yl]propyl}imidazolidine-2,4-dione
• IUPAC传统名: 5-{3-oxo-3-[4-(pyridin-3-yl)piperazin-1-yl]propyl}imidazolidine-2,4-dione
• 别名: 5-{3-oxo-3-[4-(3-pyridinyl)-1-piperazinyl]propyl}-2,4-imidazolidinedione

理论计算性质

Provided by Chembridge

• 极化表面积: 94.64 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2
• Log P: -1.49
• LOG S: -1.55

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.636868
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3614373
• LogD (pH = 7.4): -1.081829
• Log P: -1.0736301
• 摩尔折射率: 82.3377 cm^3
• 极化性: 31.243706 Å^3
• 极化表面积: 94.64 Å^2