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

• ChemBase编号: 547301
• 分子式: C23H24F2N2O3
• 平均质量: 414.4450664
• 单一同位素质量: 414.17549908
• SMILES: c1(nc(c(o1)C)CN1CCC(Oc2c(OC)cccc2)CC1)c1c(ccc(c1)F)F
• Canonical SMILES: COc1ccccc1OC1CCN(CC1)Cc1nc(oc1C)c1cc(F)ccc1F
• InChI: InChI=1S/C23H24F2N2O3/c1-15-20(26-23(29-15)18-13-16(24)7-8-19(18)25)14-27-11-9-17(10-12-27)30-22-6-4-3-5-21(22)28-2/h3-8,13,17H,9-12,14H2,1-2H3
• InChIKey: OROYRKDBQOZVHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2073827
• LogD (pH = 7.4): 3.7163284
• Log P: 3.9422812
• 摩尔折射率: 119.9194 cm^3
• 极化性: 42.3317 Å^3
• 极化表面积: 47.73 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: 5
• 质子供体: 0
• Log P: 3.95
• LOG S: -4.83
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 5