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

• ChemBase编号: 354589
• 分子式: C17H20F3N3O2
• 平均质量: 355.3548096
• 单一同位素质量: 355.15076156
• SMILES: c1(nc(on1)C)N1CCC(Cc2c(C(F)(F)F)cccc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)c1noc(n1)C)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C17H20F3N3O2/c1-12-21-15(22-25-12)23-8-6-16(11-24,7-9-23)10-13-4-2-3-5-14(13)17(18,19)20/h2-5,24H,6-11H2,1H3
• InChIKey: SRESXZXGQGGDOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.094894
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.174047
• LogD (pH = 7.4): 3.1740484
• Log P: 3.1740484
• 摩尔折射率: 89.0995 cm^3
• 极化性: 31.823584 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: 4
• 质子供体: 1
• Log P: 1.85
• LOG S: -3.37
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 5