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

• ChemBase编号: 681786
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: n1c(noc1C1CCN(C(=O)Cc2nc(sc2)C)CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1onc(n1)c1ccccc1)Cc1csc(n1)C
• InChI: InChI=1S/C19H20N4O2S/c1-13-20-16(12-26-13)11-17(24)23-9-7-15(8-10-23)19-21-18(22-25-19)14-5-3-2-4-6-14/h2-6,12,15H,7-11H2,1H3
• InChIKey: NHOHVYOCGQNHJF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0782814
• LogD (pH = 7.4): 3.0796335
• Log P: 3.0796506
• 摩尔折射率: 110.5224 cm^3
• 极化性: 38.230217 Å^3
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.88
• LOG S: -4.35
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 4