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

• ChemBase编号: 377294
• 分子式: C22H21ClF2N2O2
• 平均质量: 418.8641464
• 单一同位素质量: 418.12596204
• SMILES: c1(nc(c(o1)C)CN1CCC(Oc2ccc(Cl)cc2)CC1)c1c(c(F)ccc1)F
• Canonical SMILES: Clc1ccc(cc1)OC1CCN(CC1)Cc1nc(oc1C)c1cccc(c1F)F
• InChI: InChI=1S/C22H21ClF2N2O2/c1-14-20(26-22(28-14)18-3-2-4-19(24)21(18)25)13-27-11-9-17(10-12-27)29-16-7-5-15(23)6-8-16/h2-8,17H,9-13H2,1H3
• InChIKey: OAUWMPIYOGKFQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chlorophenoxy)-1-{[2-(2,3-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine
• IUPAC传统名: 4-(4-chlorophenoxy)-1-{[2-(2,3-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine
• 别名: 4-(4-chlorophenoxy)-1-{[2-(2,3-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): 2.9021187
• LogD (pH = 7.4): 4.4485483
• Log P: 4.703997
• 摩尔折射率: 118.261 cm^3
• 极化性: 41.68804 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: 5.0
• LOG S: -5.75
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 5