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

• ChemBase编号: 384087
• 分子式: C23H24ClFN2O3
• 平均质量: 430.8996632
• 单一同位素质量: 430.14594854
• SMILES: n1c(c(oc1c1cc(c(cc1)F)OC)C)CN1CCC(Oc2ccc(Cl)cc2)CC1
• Canonical SMILES: COc1cc(ccc1F)c1nc(c(o1)C)CN1CCC(CC1)Oc1ccc(cc1)Cl
• InChI: InChI=1S/C23H24ClFN2O3/c1-15-21(26-23(29-15)16-3-8-20(25)22(13-16)28-2)14-27-11-9-19(10-12-27)30-18-6-4-17(24)5-7-18/h3-8,13,19H,9-12,14H2,1-2H3
• InChIKey: VNCRKBBNOWUPMZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5149016
• LogD (pH = 7.4): 4.1058173
• Log P: 4.403624
• 摩尔折射率: 124.5078 cm^3
• 极化性: 44.511528 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: 4.8
• LOG S: -5.4
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 5