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

• ChemBase编号: 576711
• 分子式: C19H23F3N2O2
• 平均质量: 368.3933296
• 单一同位素质量: 368.17116265
• SMILES: n1c(c(oc1c1cc(C(F)(F)F)ccc1)C)CN1CCC(CC1)CCO
• Canonical SMILES: OCCC1CCN(CC1)Cc1nc(oc1C)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H23F3N2O2/c1-13-17(12-24-8-5-14(6-9-24)7-10-25)23-18(26-13)15-3-2-4-16(11-15)19(20,21)22/h2-4,11,14,25H,5-10,12H2,1H3
• InChIKey: HFLNOGBDIZCEGK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.086569
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.72619045
• LogD (pH = 7.4): 2.4894173
• Log P: 3.1854613
• 摩尔折射率: 104.2332 cm^3
• 极化性: 35.514416 Å^3
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.43
• LOG S: -3.81
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 5