1-methyl-5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 506694
• 分子式: C16H18N4O4
• 平均质量: 330.33852
• 单一同位素质量: 330.13280508
• SMILES: c1(c(=O)[nH]c(=O)n(c1)C)C(=O)N1CCC(CC1)Oc1cnccc1
• Canonical SMILES: O=C(c1cn(C)c(=O)[nH]c1=O)N1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C16H18N4O4/c1-19-10-13(14(21)18-16(19)23)15(22)20-7-4-11(5-8-20)24-12-3-2-6-17-9-12/h2-3,6,9-11H,4-5,7-8H2,1H3,(H,18,21,23)
• InChIKey: SJTCKBAGGQAMKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-methyl-5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]-3H-pyrimidine-2,4-dione
• 别名: 1-methyl-5-{[4-(pyridin-3-yloxy)piperidin-1-yl]carbonyl}pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 8.976165
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0378083
• LogD (pH = 7.4): -0.98161465
• Log P: -0.96942353
• 摩尔折射率: 84.3832 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: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.96
• LOG S: -2.1
• 极化表面积: 97.29 Å^2
• 可自由旋转的化学键: 3