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

• ChemBase编号: 692741
• 分子式: C16H18F2N2O2
• 平均质量: 308.3231264
• 单一同位素质量: 308.13363427
• SMILES: n1c(oc(c1CN1CC(O)CCC1)C)c1cc(cc(c1)F)F
• Canonical SMILES: OC1CCCN(C1)Cc1nc(oc1C)c1cc(F)cc(c1)F
• InChI: InChI=1S/C16H18F2N2O2/c1-10-15(9-20-4-2-3-14(21)8-20)19-16(22-10)11-5-12(17)7-13(18)6-11/h5-7,14,21H,2-4,8-9H2,1H3
• InChIKey: XZUADXULCKXQRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(3,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-3-ol
• IUPAC传统名: 1-{[2-(3,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-3-ol
• 别名: 1-{[2-(3,5-difluorophenyl)-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: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.23864777
• LogD (pH = 7.4): 1.8731103
• Log P: 2.223204
• 摩尔折射率: 88.9755 cm^3
• 极化性: 30.196463 Å^3
• 极化表面积: 49.5 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: 4
• 质子供体: 1
• Log P: 2.51
• LOG S: -2.58
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 3