N-[(2-chlorophenyl)methyl]-2-[4-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]acetamide

• ChemBase编号: 386173
• 分子式: C27H29ClFN3O2
• 平均质量: 481.9894632
• 单一同位素质量: 481.19323308
• SMILES: c1(cc(c2ccc(cc2)F)ccc1OCC(=O)NCc1c(Cl)cccc1)CN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)Cc1cc(ccc1OCC(=O)NCc1ccccc1Cl)c1ccc(cc1)F
• InChI: InChI=1S/C27H29ClFN3O2/c1-31-12-14-32(15-13-31)18-23-16-21(20-6-9-24(29)10-7-20)8-11-26(23)34-19-27(33)30-17-22-4-2-3-5-25(22)28/h2-11,16H,12-15,17-19H2,1H3,(H,30,33)
• InChIKey: PQIMYGPYSUGXOG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.57795
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0206187
• LogD (pH = 7.4): 3.794501
• Log P: 4.617253
• 摩尔折射率: 134.6875 cm^3
• 极化性: 53.153458 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.79
• LOG S: -4.36
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 8