ethyl 2-[1-(2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbonyl)piperidin-2-yl]acetate

• ChemBase编号: 415571
• 分子式: C14H19N3O5
• 平均质量: 309.31776
• 单一同位素质量: 309.13247072
• SMILES: c1(C(=O)N2C(CC(=O)OCC)CCCC2)cc(=O)[nH]c(=O)[nH]1
• Canonical SMILES: CCOC(=O)CC1CCCCN1C(=O)c1cc(=O)[nH]c(=O)[nH]1
• InChI: InChI=1S/C14H19N3O5/c1-2-22-12(19)7-9-5-3-4-6-17(9)13(20)10-8-11(18)16-14(21)15-10/h8-9H,2-7H2,1H3,(H2,15,16,18,21)
• InChIKey: UQAVJYDQVHCVHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[1-(2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbonyl)piperidin-2-yl]acetate
• IUPAC传统名: ethyl 2-[1-(2,6-dioxo-1,3-dihydropyrimidine-4-carbonyl)piperidin-2-yl]acetate
• 别名: ethyl {1-[(2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinyl)carbonyl]-2-piperidinyl}acetate

理论计算性质

JChem

• Acid pKa: 8.8133135
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.45963308
• LogD (pH = 7.4): -0.47568512
• Log P: -0.45942372
• 摩尔折射率: 77.0041 cm^3
• 极化性: 29.36805 Å^3
• 极化表面积: 104.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.21
• LOG S: -2.59
• 极化表面积: 112.33 Å^2
• 可自由旋转的化学键: 5