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

• ChemBase编号: 545519
• 分子式: C23H24F2N2O2
• 平均质量: 398.4456664
• 单一同位素质量: 398.18058446
• SMILES: n1c(oc(c1CN1CC(OCc2ccccc2)CCC1)C)c1cc(cc(c1)F)F
• Canonical SMILES: Fc1cc(F)cc(c1)c1oc(c(n1)CN1CCCC(C1)OCc1ccccc1)C
• InChI: InChI=1S/C23H24F2N2O2/c1-16-22(26-23(29-16)18-10-19(24)12-20(25)11-18)14-27-9-5-8-21(13-27)28-15-17-6-3-2-4-7-17/h2-4,6-7,10-12,21H,5,8-9,13-15H2,1H3
• InChIKey: PXBAILQTWZAPIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(benzyloxy)-1-{[2-(3,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine
• IUPAC传统名: 3-(benzyloxy)-1-{[2-(3,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine
• 别名: 3-(benzyloxy)-1-{[2-(3,5-difluorophenyl)-5-methyl-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): 2.5504131
• LogD (pH = 7.4): 4.2075243
• Log P: 4.5908036
• 摩尔折射率: 118.3393 cm^3
• 极化性: 41.635307 Å^3
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.82
• LOG S: -5.44
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 6