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

• ChemBase编号: 576382
• 分子式: C17H19F3N2O3
• 平均质量: 356.3395696
• 单一同位素质量: 356.13477714
• SMILES: n1c(c(oc1c1cc(C(F)(F)F)ccc1)C)CN1C[C@@H]([C@H](CC1)O)O
• Canonical SMILES: O[C@H]1CCN(C[C@@H]1O)Cc1nc(oc1C)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H19F3N2O3/c1-10-13(8-22-6-5-14(23)15(24)9-22)21-16(25-10)11-3-2-4-12(7-11)17(18,19)20/h2-4,7,14-15,23-24H,5-6,8-9H2,1H3/t14-,15-/m0/s1
• InChIKey: WQTNCFYPNVJCGZ-GJZGRUSLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.659077
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.10356597
• LogD (pH = 7.4): 1.5053307
• Log P: 1.6679509
• 摩尔折射率: 95.8343 cm^3
• 极化性: 32.556206 Å^3
• 极化表面积: 69.73 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: 2
• Log P: 2.03
• LOG S: -2.52
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 3