4-(2,5-dimethoxyphenyl)-2-({4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}methyl)phenol

• ChemBase编号: 368181
• 分子式: C26H27F3N2O3
• 平均质量: 472.4993896
• 单一同位素质量: 472.19737739
• SMILES: C(c1cc(N2CCN(Cc3cc(c4c(ccc(c4)OC)OC)ccc3O)CC2)ccc1)(F)(F)F
• Canonical SMILES: COc1ccc(c(c1)c1ccc(c(c1)CN1CCN(CC1)c1cccc(c1)C(F)(F)F)O)OC
• InChI: InChI=1S/C26H27F3N2O3/c1-33-22-7-9-25(34-2)23(16-22)18-6-8-24(32)19(14-18)17-30-10-12-31(13-11-30)21-5-3-4-20(15-21)26(27,28)29/h3-9,14-16,32H,10-13,17H2,1-2H3
• InChIKey: RDVTVYLGMAWBOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,5-dimethoxyphenyl)-2-({4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}methyl)phenol
• IUPAC传统名: 4-(2,5-dimethoxyphenyl)-2-({4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}methyl)phenol
• 别名: 2',5'-dimethoxy-3-({4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}methyl)-4-biphenylol

理论计算性质

JChem

• Acid pKa: 7.9087048
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.712971
• LogD (pH = 7.4): 4.388651
• Log P: 4.7364874
• 摩尔折射率: 127.1665 cm^3
• 极化性: 48.563904 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.18
• LOG S: -6.2
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 4