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

• ChemBase编号: 690421
• 分子式: C17H22N4O4
• 平均质量: 346.38098
• 单一同位素质量: 346.1641052
• SMILES: N1C(=O)NC(C1=O)CCC(=O)N1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: O=C1NC(=O)C(N1)CCC(=O)N1CCC(CC1)(O)c1ccc(cn1)C
• InChI: InChI=1S/C17H22N4O4/c1-11-2-4-13(18-10-11)17(25)6-8-21(9-7-17)14(22)5-3-12-15(23)20-16(24)19-12/h2,4,10,12,25H,3,5-9H2,1H3,(H2,19,20,23,24)
• InChIKey: UPDBEXAUQASVBY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.635834
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.0649183
• LogD (pH = 7.4): -0.95051694
• Log P: -0.9462967
• 摩尔折射率: 88.6848 cm^3
• 极化性: 34.32796 Å^3
• 极化表面积: 111.63 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: -1.39
• LOG S: -1.85
• 极化表面积: 111.63 Å^2
• 可自由旋转的化学键: 4