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

• ChemBase编号: 718731
• 分子式: C16H18F2N2O3
• 平均质量: 324.3225264
• 单一同位素质量: 324.12854889
• SMILES: c1(nc(c(o1)C)CN1C[C@@H]([C@H](CC1)O)O)c1c(c(F)ccc1)F
• Canonical SMILES: O[C@H]1CCN(C[C@@H]1O)Cc1nc(oc1C)c1cccc(c1F)F
• InChI: InChI=1S/C16H18F2N2O3/c1-9-12(7-20-6-5-13(21)14(22)8-20)19-16(23-9)10-3-2-4-11(17)15(10)18/h2-4,13-14,21-22H,5-8H2,1H3/t13-,14-/m0/s1
• InChIKey: IOBPTVOUZGSDLX-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{[2-(2,3-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine-3,4-diol
• IUPAC传统名: (3S,4S)-1-{[2-(2,3-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine-3,4-diol
• 别名: (3S*,4S*)-1-{[2-(2,3-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): -0.38500926
• LogD (pH = 7.4): 0.9438889
• Log P: 1.0755062
• 摩尔折射率: 90.2934 cm^3
• 极化性: 30.871784 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: 0.77
• LOG S: -1.22
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 3