2-(4-methyl-1,2,5-oxadiazol-3-yl)-1-[2-(1,3-thiazol-2-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 779826
• 分子式: C13H16N4O2S
• 平均质量: 292.35674
• 单一同位素质量: 292.09939677
• SMILES: N1(C(=O)Cc2nonc2C)C(c2nccs2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1c1nccs1)Cc1nonc1C
• InChI: InChI=1S/C13H16N4O2S/c1-9-10(16-19-15-9)8-12(18)17-6-3-2-4-11(17)13-14-5-7-20-13/h5,7,11H,2-4,6,8H2,1H3
• InChIKey: ZDKZXVUQESZLOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-1,2,5-oxadiazol-3-yl)-1-[2-(1,3-thiazol-2-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(4-methyl-1,2,5-oxadiazol-3-yl)-1-[2-(1,3-thiazol-2-yl)piperidin-1-yl]ethanone
• 别名: 1-[(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-2-(1,3-thiazol-2-yl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8760592
• LogD (pH = 7.4): 0.8762221
• Log P: 0.87622416
• 摩尔折射率: 74.6066 cm^3
• 极化性: 28.056675 Å^3
• 极化表面积: 72.12 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: 0.94
• LOG S: -2.13
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 3