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

• ChemBase编号: 730251
• 分子式: C20H25F3N2O3
• 平均质量: 398.4193096
• 单一同位素质量: 398.18172733
• SMILES: n1c(c(oc1c1ccc(C(F)(F)F)cc1)C)CN1CCC(CC1)OCCOC
• Canonical SMILES: COCCOC1CCN(CC1)Cc1nc(oc1C)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C20H25F3N2O3/c1-14-18(13-25-9-7-17(8-10-25)27-12-11-26-2)24-19(28-14)15-3-5-16(6-4-15)20(21,22)23/h3-6,17H,7-13H2,1-2H3
• InChIKey: XTJIJARKAAVWTA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.72054756
• LogD (pH = 7.4): 2.44058
• Log P: 2.9543965
• 摩尔折射率: 110.5319 cm^3
• 极化性: 38.150627 Å^3
• 极化表面积: 47.73 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: 0
• Log P: 2.63
• LOG S: -3.98
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 6