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

• ChemBase编号: 592896
• 分子式: C18H21F3N2O3
• 平均质量: 370.3661496
• 单一同位素质量: 370.1504272
• SMILES: n1c(c(oc1c1cc(C(F)(F)F)ccc1)C)CN1CCC(CC1)(O)CO
• Canonical SMILES: OCC1(O)CCN(CC1)Cc1nc(oc1C)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H21F3N2O3/c1-12-15(10-23-7-5-17(25,11-24)6-8-23)22-16(26-12)13-3-2-4-14(9-13)18(19,20)21/h2-4,9,24-25H,5-8,10-11H2,1H3
• InChIKey: KCXGNDYAWBWBKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hydroxymethyl)-1-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)piperidin-4-ol
• IUPAC传统名: 4-(hydroxymethyl)-1-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)piperidin-4-ol
• 别名: 4-(hydroxymethyl)-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: 13.80769
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.15540348
• LogD (pH = 7.4): 1.3606952
• Log P: 1.5919122
• 摩尔折射率: 100.9191 cm^3
• 极化性: 34.37364 Å^3
• 极化表面积: 69.73 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: 5
• 质子供体: 2
• Log P: 1.96
• LOG S: -2.57
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 4