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

• ChemBase编号: 494199
• 分子式: C23H23F4N3O2
• 平均质量: 449.4412328
• 单一同位素质量: 449.17263987
• SMILES: c1(nc(c(o1)C)CN1CCN(c2cc(C(F)(F)F)ccc2)CC1)c1c(ccc(c1)OC)F
• Canonical SMILES: COc1ccc(c(c1)c1nc(c(o1)C)CN1CCN(CC1)c1cccc(c1)C(F)(F)F)F
• InChI: InChI=1S/C23H23F4N3O2/c1-15-21(28-22(32-15)19-13-18(31-2)6-7-20(19)24)14-29-8-10-30(11-9-29)17-5-3-4-16(12-17)23(25,26)27/h3-7,12-13H,8-11,14H2,1-2H3
• InChIKey: KKARNCHNSKEIQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4496884
• LogD (pH = 7.4): 4.6671705
• Log P: 4.7634563
• 摩尔折射率: 124.2411 cm^3
• 极化性: 42.34099 Å^3
• 极化表面积: 41.74 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: 4
• 质子供体: 0
• Log P: 4.74
• LOG S: -5.56
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 4