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

• ChemBase编号: 698327
• 分子式: C16H22N4O5
• 平均质量: 350.36968
• 单一同位素质量: 350.15901982
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CC(=O)N1CC(C(=O)N2CCOCC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)N1CCOCC1)Cc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C16H22N4O5/c21-13(8-12-9-17-16(24)18-14(12)22)20-3-1-2-11(10-20)15(23)19-4-6-25-7-5-19/h9,11H,1-8,10H2,(H2,17,18,22,24)
• InChIKey: CGEBMVSYRAJNCY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.673494
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.044106
• LogD (pH = 7.4): -2.046358
• Log P: -2.044077
• 摩尔折射率: 87.1264 cm^3
• 极化性: 33.468872 Å^3
• 极化表面积: 108.05 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: 2
• Log P: -0.63
• LOG S: -2.53
• 极化表面积: 115.57 Å^2
• 可自由旋转的化学键: 3