(3-ethyl-1-{[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-3-yl)methanol

• ChemBase编号: 817003
• 分子式: C12H18F3N3O2
• 平均质量: 293.2854296
• 单一同位素质量: 293.13511149
• SMILES: c1(nc(on1)CN1CC(CO)(CCC1)CC)C(F)(F)F
• Canonical SMILES: CCC1(CO)CCCN(C1)Cc1onc(n1)C(F)(F)F
• InChI: InChI=1S/C12H18F3N3O2/c1-2-11(8-19)4-3-5-18(7-11)6-9-16-10(17-20-9)12(13,14)15/h19H,2-8H2,1H3
• InChIKey: DTSYXJACIMOZRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-ethyl-1-{[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-3-yl)methanol
• IUPAC传统名: (3-ethyl-1-{[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-3-yl)methanol
• 别名: (3-ethyl-1-{[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.071731
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5869532
• LogD (pH = 7.4): 2.220019
• Log P: 2.2386794
• 摩尔折射率: 67.5658 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.89
• LOG S: -1.95
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 5