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

• ChemBase编号: 822924
• 分子式: C18H21F3N2O2
• 平均质量: 354.3667496
• 单一同位素质量: 354.15551258
• SMILES: n1c(c(oc1c1cc(C(F)(F)F)ccc1)C)CN1CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)Cc1nc(oc1C)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H21F3N2O2/c1-12-16(10-23-7-5-13(11-24)6-8-23)22-17(25-12)14-3-2-4-15(9-14)18(19,20)21/h2-4,9,13,24H,5-8,10-11H2,1H3
• InChIKey: WMRKVYOAZQKJOI-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-yl]methanol
• IUPAC传统名: [1-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)piperidin-4-yl]methanol
• 别名: [1-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)piperidin-4-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.467189
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6116403
• LogD (pH = 7.4): 2.3244343
• Log P: 2.8188462
• 摩尔折射率: 99.5552 cm^3
• 极化性: 33.690495 Å^3
• 极化表面积: 49.5 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: 3.24
• LOG S: -3.54
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 4