(3R,4S)-1-{[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl}-3,4-dimethylpiperidin-4-ol

• ChemBase编号: 372486
• 分子式: C16H20FN3O2
• 平均质量: 305.3473032
• 单一同位素质量: 305.15395512
• SMILES: n1c(oc(n1)CN1C[C@H]([C@](CC1)(O)C)C)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1nnc(o1)CN1CC[C@]([C@@H](C1)C)(C)O
• InChI: InChI=1S/C16H20FN3O2/c1-11-9-20(7-6-16(11,2)21)10-14-18-19-15(22-14)12-4-3-5-13(17)8-12/h3-5,8,11,21H,6-7,9-10H2,1-2H3/t11-,16+/m1/s1
• InChIKey: MIPVECVPGSTZTI-BZNIZROVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.718031
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8341057
• LogD (pH = 7.4): 0.82623726
• Log P: 1.2146808
• 摩尔折射率: 92.9502 cm^3
• 极化性: 31.542707 Å^3
• 极化表面积: 62.39 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: 1
• Log P: 1.25
• LOG S: -1.49
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 3