5-[4-(6-hydroxypyrimidin-4-yl)piperidine-1-carbonyl]-2,2-dimethylthiomorpholin-3-one

• ChemBase编号: 448489
• 分子式: C16H22N4O3S
• 平均质量: 350.43588
• 单一同位素质量: 350.14126158
• SMILES: N1C(C(=O)N2CCC(c3cc(ncn3)O)CC2)CSC(C1=O)(C)C
• Canonical SMILES: O=C(C1CSC(C(=O)N1)(C)C)N1CCC(CC1)c1ncnc(c1)O
• InChI: InChI=1S/C16H22N4O3S/c1-16(2)15(23)19-12(8-24-16)14(22)20-5-3-10(4-6-20)11-7-13(21)18-9-17-11/h7,9-10,12H,3-6,8H2,1-2H3,(H,19,23)(H,17,18,21)
• InChIKey: QQJYGYLLLQPMLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(6-hydroxypyrimidin-4-yl)piperidine-1-carbonyl]-2,2-dimethylthiomorpholin-3-one
• IUPAC传统名: 5-[4-(6-hydroxypyrimidin-4-yl)piperidine-1-carbonyl]-2,2-dimethylthiomorpholin-3-one
• 别名: 5-{[4-(6-hydroxypyrimidin-4-yl)piperidin-1-yl]carbonyl}-2,2-dimethylthiomorpholin-3-one

理论计算性质

JChem

• Acid pKa: 10.526497
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.47607923
• LogD (pH = 7.4): 0.4757959
• Log P: 0.47608542
• 摩尔折射率: 92.0761 cm^3
• 极化性: 35.33309 Å^3
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.51
• LOG S: -1.78
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 2