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

• ChemBase编号: 552941
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C18H22N4O4/c1-13-2-3-14(19-12-13)18(26)6-10-21(11-7-18)16(24)5-9-22-8-4-15(23)20-17(22)25/h2-4,8,12,26H,5-7,9-11H2,1H3,(H,20,23,25)
• InChIKey: JUYFFHHEAYWLHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.761938
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7469222
• LogD (pH = 7.4): -0.6319034
• Log P: -0.62830865
• 摩尔折射率: 94.0044 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.14
• LOG S: -2.15
• 极化表面积: 108.29 Å^2
• 可自由旋转的化学键: 4