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

• ChemBase编号: 713211
• 分子式: C13H20F3N3O3
• 平均质量: 323.3114096
• 单一同位素质量: 323.14567618
• SMILES: c1(nc(on1)CN1CC([C@](CC1)(O)COC)(C)C)C(F)(F)F
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)Cc1onc(n1)C(F)(F)F
• InChI: InChI=1S/C13H20F3N3O3/c1-11(2)7-19(5-4-12(11,20)8-21-3)6-9-17-10(18-22-9)13(14,15)16/h20H,4-8H2,1-3H3/t12-/m1/s1
• InChIKey: FBEQPIAFQFGULZ-GFCCVEGCSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-4-(methoxymethyl)-3,3-dimethyl-1-{[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-ol
• IUPAC传统名: (4S)-4-(methoxymethyl)-3,3-dimethyl-1-{[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-ol
• 别名: (4S)-4-(methoxymethyl)-3,3-dimethyl-1-{[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.548399
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.98040617
• LogD (pH = 7.4): 1.4994932
• Log P: 1.5124516
• 摩尔折射率: 73.5951 cm^3
• 极化性: 27.338444 Å^3
• 极化表面积: 71.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.21
• LOG S: -1.58
• 极化表面积: 71.62 Å^2
• 可自由旋转的化学键: 5