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

• ChemBase编号: 509194
• 分子式: C22H21F3N2O2
• 平均质量: 402.4095496
• 单一同位素质量: 402.15551258
• SMILES: c1(nc(c(o1)C)CN1CCC(Oc2c(F)cccc2)CC1)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)c1oc(c(n1)CN1CCC(CC1)Oc1ccccc1F)C
• InChI: InChI=1S/C22H21F3N2O2/c1-14-20(26-22(28-14)17-7-6-15(23)12-19(17)25)13-27-10-8-16(9-11-27)29-21-5-3-2-4-18(21)24/h2-7,12,16H,8-11,13H2,1H3
• InChIKey: IFEMUHQOIAMJEZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.541058
• LogD (pH = 7.4): 4.030369
• Log P: 4.2426543
• 摩尔折射率: 113.6726 cm^3
• 极化性: 39.507595 Å^3
• 极化表面积: 38.5 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: 4
• 质子供体: 0
• Log P: 4.29
• LOG S: -5.51
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 5