2-[4-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]-N-{[4-(trifluoromethyl)phenyl]methyl}acetamide

• ChemBase编号: 727297
• 分子式: C28H29F4N3O2
• 平均质量: 515.5423728
• 单一同位素质量: 515.21959006
• SMILES: C(c1ccc(CNC(=O)COc2c(cc(c3ccc(cc3)F)cc2)CN2CCN(CC2)C)cc1)(F)(F)F
• Canonical SMILES: CN1CCN(CC1)Cc1cc(ccc1OCC(=O)NCc1ccc(cc1)C(F)(F)F)c1ccc(cc1)F
• InChI: InChI=1S/C28H29F4N3O2/c1-34-12-14-35(15-13-34)18-23-16-22(21-4-9-25(29)10-5-21)6-11-26(23)37-19-27(36)33-17-20-2-7-24(8-3-20)28(30,31)32/h2-11,16H,12-15,17-19H2,1H3,(H,33,36)
• InChIKey: NBSOJOOWJFGPOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]-N-{[4-(trifluoromethyl)phenyl]methyl}acetamide
• IUPAC传统名: 2-[4-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]-N-{[4-(trifluoromethyl)phenyl]methyl}acetamide
• 别名: 2-({4'-fluoro-3-[(4-methyl-1-piperazinyl)methyl]-4-biphenylyl}oxy)-N-[4-(trifluoromethyl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.907746
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2944229
• LogD (pH = 7.4): 4.0683036
• Log P: 4.8910565
• 摩尔折射率: 135.8564 cm^3
• 极化性: 52.226974 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.96
• LOG S: -5.33
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 8