1,1,1-trifluoro-2-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}propan-2-ol

• ChemBase编号: 649889
• 分子式: C12H18F3N3O2
• 平均质量: 293.2854296
• 单一同位素质量: 293.13511149
• SMILES: c1(nc(no1)CC1CCN(CC1)C)C(C(F)(F)F)(O)C
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)C(C(F)(F)F)(O)C
• InChI: InChI=1S/C12H18F3N3O2/c1-11(19,12(13,14)15)10-16-9(17-20-10)7-8-3-5-18(2)6-4-8/h8,19H,3-7H2,1-2H3
• InChIKey: PUFYWBURHUBIKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,1,1-trifluoro-2-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}propan-2-ol
• IUPAC传统名: 1,1,1-trifluoro-2-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}propan-2-ol
• 别名: 1,1,1-trifluoro-2-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}propan-2-ol

理论计算性质

JChem

• Acid pKa: 9.300855
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.447869
• LogD (pH = 7.4): 0.25491598
• Log P: 1.2421726
• 摩尔折射率: 67.6515 cm^3
• 极化性: 24.693632 Å^3
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.79
• LOG S: -2.71
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 3