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

• ChemBase编号: 695193
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)Cn1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C18H22N4O4/c1-12-3-4-14(19-9-12)18(26)5-7-21(8-6-18)15(23)11-22-10-13(2)16(24)20-17(22)25/h3-4,9-10,26H,5-8,11H2,1-2H3,(H,20,24,25)
• InChIKey: ZATVHPZPMKXNNQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.001235
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5883744
• LogD (pH = 7.4): -0.47257796
• Log P: -0.4697709
• 摩尔折射率: 93.6621 cm^3
• 极化性: 35.90877 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: -0.55
• LOG S: -2.65
• 极化表面积: 108.29 Å^2
• 可自由旋转的化学键: 3