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

• ChemBase编号: 750004
• 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)[nH]c1)C(=O)N1CCC(CC1)OCc1cnccc1
• Canonical SMILES: O=C(c1c[nH]c(=O)[nH]c1=O)N1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C16H18N4O4/c21-14-13(9-18-16(23)19-14)15(22)20-6-3-12(4-7-20)24-10-11-2-1-5-17-8-11/h1-2,5,8-9,12H,3-4,6-7,10H2,(H2,18,19,21,23)
• InChIKey: YSOUKXCVTWJXBV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.973816
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2199451
• LogD (pH = 7.4): -1.1717806
• Log P: -1.1596516
• 摩尔折射率: 84.5904 cm^3
• 极化性: 32.392662 Å^3
• 极化表面积: 100.63 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: -0.86
• LOG S: -0.88
• 极化表面积: 108.15 Å^2
• 可自由旋转的化学键: 4