1-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(pyridin-3-yl)piperidin-4-ol

• ChemBase编号: 524819
• 分子式: C21H22ClN3O2
• 平均质量: 383.87128
• 单一同位素质量: 383.14005464
• SMILES: c1(nc(c(o1)C)CN1CCC(c2cnccc2)(CC1)O)c1c(Cl)cccc1
• Canonical SMILES: Cc1oc(nc1CN1CCC(CC1)(O)c1cccnc1)c1ccccc1Cl
• InChI: InChI=1S/C21H22ClN3O2/c1-15-19(24-20(27-15)17-6-2-3-7-18(17)22)14-25-11-8-21(26,9-12-25)16-5-4-10-23-13-16/h2-7,10,13,26H,8-9,11-12,14H2,1H3
• InChIKey: FKQLQYJGIYKQDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(pyridin-3-yl)piperidin-4-ol
• IUPAC传统名: 1-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(pyridin-3-yl)piperidin-4-ol
• 别名: 1-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-pyridin-3-ylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.787227
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.61039
• LogD (pH = 7.4): 2.2209103
• Log P: 2.515011
• 摩尔折射率: 115.9136 cm^3
• 极化性: 41.38327 Å^3
• 极化表面积: 62.39 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: 1
• Log P: 1.52
• LOG S: -2.29
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 4