5-{2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-2-oxoethyl}-3-propylimidazolidine-2,4-dione

• ChemBase编号: 528802
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: N1(C(=O)NC(C1=O)CC(=O)N1CCC(c2ncc(cc2)C)(CC1)O)CCC
• Canonical SMILES: CCCN1C(=O)NC(C1=O)CC(=O)N1CCC(CC1)(O)c1ccc(cn1)C
• InChI: InChI=1S/C19H26N4O4/c1-3-8-23-17(25)14(21-18(23)26)11-16(24)22-9-6-19(27,7-10-22)15-5-4-13(2)12-20-15/h4-5,12,14,27H,3,6-11H2,1-2H3,(H,21,26)
• InChIKey: DCKSRKWKOPBYHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-2-oxoethyl}-3-propylimidazolidine-2,4-dione
• IUPAC传统名: 5-{2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-2-oxoethyl}-3-propylimidazolidine-2,4-dione
• 别名: 5-{2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-2-oxoethyl}-3-propylimidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.357719
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.25054222
• LogD (pH = 7.4): -0.13373199
• Log P: -0.1319515
• 摩尔折射率: 98.0991 cm^3
• 极化性: 37.98732 Å^3
• 极化表面积: 102.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.28
• LOG S: -3.0
• 极化表面积: 102.84 Å^2
• 可自由旋转的化学键: 5