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

• ChemBase编号: 786720
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: N1C(=O)NC(C1=O)CCC(=O)N1CCC(CC1)c1ccncc1
• Canonical SMILES: O=C(N1CCC(CC1)c1ccncc1)CCC1NC(=O)NC1=O
• InChI: InChI=1S/C16H20N4O3/c21-14(2-1-13-15(22)19-16(23)18-13)20-9-5-12(6-10-20)11-3-7-17-8-4-11/h3-4,7-8,12-13H,1-2,5-6,9-10H2,(H2,18,19,22,23)
• InChIKey: WCVYSHCICQSHJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.637327
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.65585357
• LogD (pH = 7.4): -0.54487526
• Log P: -0.54068065
• 摩尔折射率: 82.5747 cm^3
• 极化性: 31.91069 Å^3
• 极化表面积: 91.4 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: 4
• 质子供体: 2
• Log P: -0.58
• LOG S: -1.02
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 4