5-(piperidin-4-yl)-5-(pyridin-3-yl)imidazolidine-2,4-dione

• ChemBase编号: 708487
• 分子式: C13H16N4O2
• 平均质量: 260.29174
• 单一同位素质量: 260.12732577
• SMILES: C1(=O)NC(=O)NC1(c1cnccc1)C1CCNCC1
• Canonical SMILES: O=C1NC(=O)C(N1)(C1CCNCC1)c1cccnc1
• InChI: InChI=1S/C13H16N4O2/c18-11-13(17-12(19)16-11,9-3-6-14-7-4-9)10-2-1-5-15-8-10/h1-2,5,8-9,14H,3-4,6-7H2,(H2,16,17,18,19)
• InChIKey: RQBBGUGRQXEYSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(piperidin-4-yl)-5-(pyridin-3-yl)imidazolidine-2,4-dione
• IUPAC传统名: 5-(piperidin-4-yl)-5-(pyridin-3-yl)imidazolidine-2,4-dione
• 别名: 5-piperidin-4-yl-5-pyridin-3-ylimidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 9.571475
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.829182
• LogD (pH = 7.4): -3.0986786
• Log P: -1.2936325
• 摩尔折射率: 68.1862 cm^3
• 极化性: 26.671831 Å^3
• 极化表面积: 83.12 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.53
• LOG S: -1.55
• 极化表面积: 83.12 Å^2
• 可自由旋转的化学键: 2