5-ethyl-5-[1-(3-methylpyridine-2-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione

• ChemBase编号: 620381
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: N1C(=O)C(NC1=O)(C1CCN(C(=O)c2ncccc2C)CC1)CC
• Canonical SMILES: CCC1(NC(=O)NC1=O)C1CCN(CC1)C(=O)c1ncccc1C
• InChI: InChI=1S/C17H22N4O3/c1-3-17(15(23)19-16(24)20-17)12-6-9-21(10-7-12)14(22)13-11(2)5-4-8-18-13/h4-5,8,12H,3,6-7,9-10H2,1-2H3,(H2,19,20,23,24)
• InChIKey: YXPVDUDRQZVKMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-5-[1-(3-methylpyridine-2-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
• IUPAC传统名: 5-ethyl-5-[1-(3-methylpyridine-2-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
• 别名: 5-ethyl-5-{1-[(3-methylpyridin-2-yl)carbonyl]piperidin-4-yl}imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 10.165249
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.96703786
• LogD (pH = 7.4): 0.9663619
• Log P: 0.967099
• 摩尔折射率: 87.7518 cm^3
• 极化性: 33.468307 Å^3
• 极化表面积: 91.4 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: 4
• 质子供体: 2
• Log P: 0.24
• LOG S: -3.12
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 3