(3S,4S)-1-{[2-(3,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine-3,4-diol

• ChemBase编号: 374765
• 分子式: C16H18F2N2O3
• 平均质量: 324.3225264
• 单一同位素质量: 324.12854889
• SMILES: n1c(oc(c1CN1C[C@@H]([C@H](CC1)O)O)C)c1cc(cc(c1)F)F
• Canonical SMILES: O[C@H]1CCN(C[C@@H]1O)Cc1nc(oc1C)c1cc(F)cc(c1)F
• InChI: InChI=1S/C16H18F2N2O3/c1-9-13(7-20-3-2-14(21)15(22)8-20)19-16(23-9)10-4-11(17)6-12(18)5-10/h4-6,14-15,21-22H,2-3,7-8H2,1H3/t14-,15-/m0/s1
• InChIKey: SQGCRWGJKQEUBE-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{[2-(3,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine-3,4-diol
• IUPAC传统名: (3S,4S)-1-{[2-(3,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine-3,4-diol
• 别名: (3S*,4S*)-1-{[2-(3,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.659076
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.43009934
• LogD (pH = 7.4): 0.931086
• Log P: 1.0755062
• 摩尔折射率: 90.2934 cm^3
• 极化性: 30.869324 Å^3
• 极化表面积: 69.73 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: 5
• 质子供体: 2
• Log P: 1.52
• LOG S: -1.85
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 3