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

• ChemBase编号: 759258
• 分子式: C17H21FN2O3
• 平均质量: 320.3586432
• 单一同位素质量: 320.15362076
• SMILES: c1(nc(c(o1)C)CN1CC(O)CCC1)c1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)c1nc(c(o1)C)CN1CCCC(C1)O
• InChI: InChI=1S/C17H21FN2O3/c1-11-16(10-20-7-3-4-12(21)9-20)19-17(23-11)14-6-5-13(22-2)8-15(14)18/h5-6,8,12,21H,3-4,7,9-10H2,1-2H3
• InChIKey: XWEKUWMQHCALKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.885759
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.038308136
• LogD (pH = 7.4): 1.586057
• Log P: 1.9228306
• 摩尔折射率: 95.2223 cm^3
• 极化性: 33.014263 Å^3
• 极化表面积: 58.73 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: 1.81
• LOG S: -2.07
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 4