5-(piperidin-4-yl)-5-propylimidazolidine-2,4-dione

• ChemBase编号: 647379
• 分子式: C11H19N3O2
• 平均质量: 225.28746
• 单一同位素质量: 225.14772686
• SMILES: N1C(=O)C(NC1=O)(C1CCNCC1)CCC
• Canonical SMILES: CCCC1(NC(=O)NC1=O)C1CCNCC1
• InChI: InChI=1S/C11H19N3O2/c1-2-5-11(8-3-6-12-7-4-8)9(15)13-10(16)14-11/h8,12H,2-7H2,1H3,(H2,13,14,15,16)
• InChIKey: JYXDXHSOESVYDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(piperidin-4-yl)-5-propylimidazolidine-2,4-dione
• IUPAC传统名: 5-(piperidin-4-yl)-5-propylimidazolidine-2,4-dione
• 别名: 5-piperidin-4-yl-5-propylimidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 10.431769
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -2.9550586
• LogD (pH = 7.4): -2.2839046
• Log P: -0.27424744
• 摩尔折射率: 59.6041 cm^3
• 极化性: 23.504938 Å^3
• 极化表面积: 70.23 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: 3
• 质子供体: 3
• Log P: 0.69
• LOG S: -1.43
• 极化表面积: 70.23 Å^2
• 可自由旋转的化学键: 3