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

• ChemBase编号: 854562
• 分子式: C15H20N4O3
• 平均质量: 304.3443
• 单一同位素质量: 304.15354052
• SMILES: N1(C(=O)C(NC1=O)(c1cnccc1)C1CCNCC1)CCO
• Canonical SMILES: OCCN1C(=O)NC(C1=O)(C1CCNCC1)c1cccnc1
• InChI: InChI=1S/C15H20N4O3/c20-9-8-19-13(21)15(18-14(19)22,11-3-6-16-7-4-11)12-2-1-5-17-10-12/h1-2,5,10-11,16,20H,3-4,6-9H2,(H,18,22)
• InChIKey: URZQXHNZWDCMLZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.881193
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.2958565
• LogD (pH = 7.4): -3.5681407
• Log P: -1.4397979
• 摩尔折射率: 79.3752 cm^3
• 极化性: 30.991957 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