1-{2-oxo-2-[4-(pyridin-3-yloxy)piperidin-1-yl]ethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 859577
• 分子式: C16H18N4O4
• 平均质量: 330.33852
• 单一同位素质量: 330.13280508
• SMILES: c1(=O)[nH]c(=O)ccn1CC(=O)N1CCC(CC1)Oc1cnccc1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1cccnc1)Cn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C16H18N4O4/c21-14-5-9-20(16(23)18-14)11-15(22)19-7-3-12(4-8-19)24-13-2-1-6-17-10-13/h1-2,5-6,9-10,12H,3-4,7-8,11H2,(H,18,21,23)
• InChIKey: GQDOZYCGIOSBFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-oxo-2-[4-(pyridin-3-yloxy)piperidin-1-yl]ethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-{2-oxo-2-[4-(pyridin-3-yloxy)piperidin-1-yl]ethyl}-3H-pyrimidine-2,4-dione
• 别名: 1-{2-oxo-2-[4-(pyridin-3-yloxy)piperidin-1-yl]ethyl}pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.746831
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1469487
• LogD (pH = 7.4): -1.0815585
• Log P: -1.0786834
• 摩尔折射率: 84.3935 cm^3
• 极化性: 32.38396 Å^3
• 极化表面积: 91.84 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: 1
• Log P: -0.25
• LOG S: -2.71
• 极化表面积: 97.29 Å^2
• 可自由旋转的化学键: 4