4-{[2-(piperidin-1-yl)pyrimidin-5-yl]methyl}-1λ6-thiomorpholine-1,1-dione

• ChemBase编号: 371462
• 分子式: C14H22N4O2S
• 平均质量: 310.41508
• 单一同位素质量: 310.14634696
• SMILES: S1(=O)(=O)CCN(Cc2cnc(nc2)N2CCCCC2)CC1
• Canonical SMILES: O=S1(=O)CCN(CC1)Cc1cnc(nc1)N1CCCCC1
• InChI: InChI=1S/C14H22N4O2S/c19-21(20)8-6-17(7-9-21)12-13-10-15-14(16-11-13)18-4-2-1-3-5-18/h10-11H,1-9,12H2
• InChIKey: ADLNFBRJHNIOSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(piperidin-1-yl)pyrimidin-5-yl]methyl}-1λ^6-thiomorpholine-1,1-dione
• IUPAC传统名: 4-{[2-(piperidin-1-yl)pyrimidin-5-yl]methyl}-1λ^6-thiomorpholine-1,1-dione
• 别名: 4-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]thiomorpholine 1,1-dioxide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.2883416
• LogD (pH = 7.4): 0.2886807
• Log P: 0.28868505
• 摩尔折射率: 83.3834 cm^3
• 极化性: 32.359158 Å^3
• 极化表面积: 66.4 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: 0
• Log P: 0.36
• LOG S: -0.76
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3