(4S)-3,3,4-trimethyl-1-{[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-ol

• ChemBase编号: 850449
• 分子式: C12H18F3N3O2
• 平均质量: 293.2854296
• 单一同位素质量: 293.13511149
• SMILES: c1(nc(on1)CN1CC([C@](CC1)(O)C)(C)C)C(F)(F)F
• Canonical SMILES: C[C@]1(O)CCN(CC1(C)C)Cc1onc(n1)C(F)(F)F
• InChI: InChI=1S/C12H18F3N3O2/c1-10(2)7-18(5-4-11(10,3)19)6-8-16-9(17-20-8)12(13,14)15/h19H,4-7H2,1-3H3/t11-/m0/s1
• InChIKey: HIGIZGYBNCTIGB-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: (4S)-3,3,4-trimethyl-1-{[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-ol
• IUPAC传统名: (4S)-3,3,4-trimethyl-1-{[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-ol
• 别名: (4S*)-3,3,4-trimethyl-1-{[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-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): 1.416693
• LogD (pH = 7.4): 1.9669375
• Log P: 1.9813015
• 摩尔折射率: 67.3002 cm^3
• 极化性: 24.759212 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: 1.76
• LOG S: -1.83
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 3