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

• ChemBase编号: 819438
• 分子式: C17H22FN3O2
• 平均质量: 319.3738832
• 单一同位素质量: 319.16960518
• SMILES: n1c(oc(n1)CN1CC([C@](CC1)(O)C)(C)C)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1nnc(o1)CN1CC[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C17H22FN3O2/c1-16(2)11-21(8-7-17(16,3)22)10-14-19-20-15(23-14)12-5-4-6-13(18)9-12/h4-6,9,22H,7-8,10-11H2,1-3H3/t17-/m0/s1
• InChIKey: BBUKGBMRBVLXRT-KRWDZBQOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.505543
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.21186678
• LogD (pH = 7.4): 1.3933947
• Log P: 1.7070323
• 摩尔折射率: 97.2931 cm^3
• 极化性: 33.37801 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: 1.79
• LOG S: -2.05
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 3