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

• ChemBase编号: 519310
• 分子式: C19H19N5O4
• 平均质量: 381.38526
• 单一同位素质量: 381.14370411
• SMILES: C1(C(=O)NC(=O)N1)(c1ncccc1)C1CCN(C(=O)c2c(nccc2)O)CC1
• Canonical SMILES: O=C1NC(=O)C(N1)(C1CCN(CC1)C(=O)c1cccnc1O)c1ccccn1
• InChI: InChI=1S/C19H19N5O4/c25-15-13(4-3-9-21-15)16(26)24-10-6-12(7-11-24)19(14-5-1-2-8-20-14)17(27)22-18(28)23-19/h1-5,8-9,12H,6-7,10-11H2,(H,21,25)(H2,22,23,27,28)
• InChIKey: NAVNFATXXQUAMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(2-hydroxypyridine-3-carbonyl)piperidin-4-yl]-5-(pyridin-2-yl)imidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(2-hydroxypyridine-3-carbonyl)piperidin-4-yl]-5-(pyridin-2-yl)imidazolidine-2,4-dione
• 别名: 5-{1-[(2-hydroxypyridin-3-yl)carbonyl]piperidin-4-yl}-5-pyridin-2-ylimidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 9.488087
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.0156407
• LogD (pH = 7.4): 1.0184656
• Log P: 1.0220402
• 摩尔折射率: 98.1881 cm^3
• 极化性: 37.356792 Å^3
• 极化表面积: 124.52 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: 6
• 质子供体: 3
• Log P: -1.39
• LOG S: -2.1
• 极化表面积: 124.52 Å^2
• 可自由旋转的化学键: 3