ethyl 2-[4-(hydroxymethyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-1-yl]-1,3-oxazole-4-carboxylate

• ChemBase编号: 774663
• 分子式: C20H23F3N2O4
• 平均质量: 412.4028296
• 单一同位素质量: 412.16099189
• SMILES: n1c(N2CCC(Cc3cc(C(F)(F)F)ccc3)(CC2)CO)occ1C(=O)OCC
• Canonical SMILES: CCOC(=O)c1coc(n1)N1CCC(CC1)(CO)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H23F3N2O4/c1-2-28-17(27)16-12-29-18(24-16)25-8-6-19(13-26,7-9-25)11-14-4-3-5-15(10-14)20(21,22)23/h3-5,10,12,26H,2,6-9,11,13H2,1H3
• InChIKey: SJBLPTWVJWTKIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[4-(hydroxymethyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-1-yl]-1,3-oxazole-4-carboxylate
• IUPAC传统名: ethyl 2-[4-(hydroxymethyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-1-yl]-1,3-oxazole-4-carboxylate
• 别名: ethyl 2-{4-(hydroxymethyl)-4-[3-(trifluoromethyl)benzyl]piperidin-1-yl}-1,3-oxazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 15.0949135
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.0664487
• LogD (pH = 7.4): 4.0664487
• Log P: 3.8664486
• 摩尔折射率: 100.6813 cm^3
• 极化性: 37.23359 Å^3
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.76
• LOG S: -4.56
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 8