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

• ChemBase编号: 403275
• 分子式: C16H18ClN3O3
• 平均质量: 335.78542
• 单一同位素质量: 335.10366913
• SMILES: n1c(noc1C)C1CCN(C(=O)C(c2c(Cl)cccc2)O)CC1
• Canonical SMILES: O=C(C(c1ccccc1Cl)O)N1CCC(CC1)c1noc(n1)C
• InChI: InChI=1S/C16H18ClN3O3/c1-10-18-15(19-23-10)11-6-8-20(9-7-11)16(22)14(21)12-4-2-3-5-13(12)17/h2-5,11,14,21H,6-9H2,1H3
• InChIKey: CEIZEQCCEXGOSM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 1.9131937
• 摩尔折射率: 86.6016 cm^3
• 极化性: 32.738117 Å^3
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 12.246164
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9131937
• LogD (pH = 7.4): 1.9131876

Provided by Chembridge

• Log P: 1.46
• LOG S: -2.9
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1