1-{[2-(2,4-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-[3-(trifluoromethyl)phenyl]piperazine

• ChemBase编号: 449982
• 分子式: C22H20F5N3O
• 平均质量: 437.405716
• 单一同位素质量: 437.15265338
• SMILES: c1(nc(c(o1)C)CN1CCN(c2cc(C(F)(F)F)ccc2)CC1)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)c1nc(c(o1)C)CN1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H20F5N3O/c1-14-20(28-21(31-14)18-6-5-16(23)12-19(18)24)13-29-7-9-30(10-8-29)17-4-2-3-15(11-17)22(25,26)27/h2-6,11-12H,7-10,13H2,1H3
• InChIKey: RBVYXFNAXQALFV-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-[3-(trifluoromethyl)phenyl]piperazine
• IUPAC传统名: 1-{[2-(2,4-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-[3-(trifluoromethyl)phenyl]piperazine
• 别名: 1-{[2-(2,4-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-[3-(trifluoromethyl)phenyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7607303
• LogD (pH = 7.4): 4.969765
• Log P: 5.0638294
• 摩尔折射率: 117.9943 cm^3
• 极化性: 39.56627 Å^3
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.8
• LOG S: -6.24
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 4