(3R,4R)-4-ethyl-1-{[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl}piperidine-3,4-diol

• ChemBase编号: 682508
• 分子式: C16H20FN3O3
• 平均质量: 321.3467032
• 单一同位素质量: 321.14886974
• SMILES: n1c(oc(n1)CN1C[C@H]([C@@](CC1)(O)CC)O)c1cc(F)ccc1
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)Cc1nnc(o1)c1cccc(c1)F
• InChI: InChI=1S/C16H20FN3O3/c1-2-16(22)6-7-20(9-13(16)21)10-14-18-19-15(23-14)11-4-3-5-12(17)8-11/h3-5,8,13,21-22H,2,6-7,9-10H2,1H3/t13-,16-/m1/s1
• InChIKey: WJGKGQBVRIHJFE-CZUORRHYSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-ethyl-1-{[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl}piperidine-3,4-diol
• IUPAC传统名: (3R,4R)-4-ethyl-1-{[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl}piperidine-3,4-diol
• 别名: (3R*,4R*)-4-ethyl-1-{[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl}piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.393111
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8408081
• LogD (pH = 7.4): 0.4495828
• Log P: 0.56758493
• 摩尔折射率: 94.1549 cm^3
• 极化性: 32.19757 Å^3
• 极化表面积: 82.62 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: 6
• 质子供体: 2
• Log P: 0.87
• LOG S: -1.28
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 4