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

• ChemBase编号: 731968
• 分子式: C16H18N4O4
• 平均质量: 330.33852
• 单一同位素质量: 330.13280508
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CC(=O)N1CCC(CC1)(c1cnccc1)O
• Canonical SMILES: O=C(N1CCC(CC1)(O)c1cccnc1)Cc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C16H18N4O4/c21-13(8-11-9-18-15(23)19-14(11)22)20-6-3-16(24,4-7-20)12-2-1-5-17-10-12/h1-2,5,9-10,24H,3-4,6-8H2,(H2,18,19,22,23)
• InChIKey: FOMNZWVYZQVTIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.673466
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.0008843
• LogD (pH = 7.4): -1.9493978
• Log P: -1.9463751
• 摩尔折射率: 84.278 cm^3
• 极化性: 32.322845 Å^3
• 极化表面积: 111.63 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: 3
• Log P: -0.85
• LOG S: -2.19
• 极化表面积: 119.15 Å^2
• 可自由旋转的化学键: 3