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

• ChemBase编号: 699059
• 分子式: C17H19F3N2O2
• 平均质量: 340.3401696
• 单一同位素质量: 340.13986252
• SMILES: n1c(c(oc1c1cc(C(F)(F)F)ccc1)C)CN1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)Cc1nc(oc1C)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H19F3N2O2/c1-11-15(10-22-7-5-14(23)6-8-22)21-16(24-11)12-3-2-4-13(9-12)17(18,19)20/h2-4,9,14,23H,5-8,10H2,1H3
• InChIKey: HIGARFWVIJEDOE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.179252
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.40229073
• LogD (pH = 7.4): 2.024373
• Log P: 2.3582456
• 摩尔折射率: 94.7372 cm^3
• 极化性: 31.868652 Å^3
• 极化表面积: 49.5 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: 4
• 质子供体: 1
• Log P: 2.57
• LOG S: -2.87
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 3