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

• ChemBase编号: 631185
• 分子式: C24H25F3N2O2
• 平均质量: 430.4627096
• 单一同位素质量: 430.18681271
• SMILES: n1c(c(oc1c1ccc(C(F)(F)F)cc1)C)CN1CCC(CC1)OCc1ccccc1
• Canonical SMILES: FC(c1ccc(cc1)c1nc(c(o1)C)CN1CCC(CC1)OCc1ccccc1)(F)F
• InChI: InChI=1S/C24H25F3N2O2/c1-17-22(28-23(31-17)19-7-9-20(10-8-19)24(25,26)27)15-29-13-11-21(12-14-29)30-16-18-5-3-2-4-6-18/h2-10,21H,11-16H2,1H3
• InChIKey: RPXGXNUBZLJAFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(benzyloxy)-1-({5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)piperidine
• IUPAC传统名: 4-(benzyloxy)-1-({5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)piperidine
• 别名: 4-(benzyloxy)-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: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4809291
• LogD (pH = 7.4): 4.203835
• Log P: 4.7258453
• 摩尔折射率: 124.101 cm^3
• 极化性: 43.26249 Å^3
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.67
• LOG S: -5.94
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 6