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

• ChemBase编号: 373392
• 分子式: C16H20N4O4
• 平均质量: 332.3544
• 单一同位素质量: 332.14845514
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)CN1C(=O)CNC1=O
• InChI: InChI=1S/C16H20N4O4/c1-11-2-3-12(17-8-11)16(24)4-6-19(7-5-16)14(22)10-20-13(21)9-18-15(20)23/h2-3,8,24H,4-7,9-10H2,1H3,(H,18,23)
• InChIKey: JLEQZZVSNUYURB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.781045
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5788411
• LogD (pH = 7.4): -1.4620018
• Log P: -1.4602509
• 摩尔折射率: 84.3818 cm^3
• 极化性: 32.50065 Å^3
• 极化表面积: 102.84 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: 5
• 质子供体: 2
• Log P: -1.4
• LOG S: -1.74
• 极化表面积: 102.84 Å^2
• 可自由旋转的化学键: 3