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

• ChemBase编号: 782786
• 分子式: C22H21F4N3O
• 平均质量: 419.4152528
• 单一同位素质量: 419.16207519
• SMILES: n1c(c(oc1c1ccc(cc1)F)C)CN1CCN(c2cc(C(F)(F)F)ccc2)CC1
• Canonical SMILES: Fc1ccc(cc1)c1nc(c(o1)C)CN1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H21F4N3O/c1-15-20(27-21(30-15)16-5-7-18(23)8-6-16)14-28-9-11-29(12-10-28)19-4-2-3-17(13-19)22(24,25)26/h2-8,13H,9-12,14H2,1H3
• InChIKey: KWCVRRPDNNIPRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-[3-(trifluoromethyl)phenyl]piperazine
• IUPAC传统名: 1-{[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-[3-(trifluoromethyl)phenyl]piperazine
• 别名: 1-{[2-(4-fluorophenyl)-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): 3.5268567
• LogD (pH = 7.4): 4.806607
• Log P: 4.921128
• 摩尔折射率: 117.7779 cm^3
• 极化性: 39.778343 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: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.65
• LOG S: -5.98
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 4