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

• ChemBase编号: 618957
• 分子式: C15H20N4O3
• 平均质量: 304.3443
• 单一同位素质量: 304.15354052
• SMILES: C1(C(=O)N(C(=O)N1)CCO)(c1ncccc1)C1CCNCC1
• Canonical SMILES: OCCN1C(=O)NC(C1=O)(C1CCNCC1)c1ccccn1
• InChI: InChI=1S/C15H20N4O3/c20-10-9-19-13(21)15(18-14(19)22,11-4-7-16-8-5-11)12-3-1-2-6-17-12/h1-3,6,11,16,20H,4-5,7-10H2,(H,18,22)
• InChIKey: ODMDCJJHIPTCMG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.768066
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.8590457
• LogD (pH = 7.4): -3.181219
• Log P: -1.0911454
• 摩尔折射率: 79.0032 cm^3
• 极化性: 30.993126 Å^3
• 极化表面积: 94.56 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: 5
• 质子供体: 3
• Log P: -0.23
• LOG S: -2.53
• 极化表面积: 94.56 Å^2
• 可自由旋转的化学键: 4