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

• ChemBase编号: 369914
• 分子式: C27H29F2N3O2
• 平均质量: 465.5348664
• 单一同位素质量: 465.22278362
• SMILES: c1(cc(c2ccc(cc2)F)ccc1OCC(=O)NCc1c(F)cccc1)CN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)Cc1cc(ccc1OCC(=O)NCc1ccccc1F)c1ccc(cc1)F
• InChI: InChI=1S/C27H29F2N3O2/c1-31-12-14-32(15-13-31)18-23-16-21(20-6-9-24(28)10-7-20)8-11-26(23)34-19-27(33)30-17-22-4-2-3-5-25(22)29/h2-11,16H,12-15,17-19H2,1H3,(H,30,33)
• InChIKey: GBGIEAIYGMELMH-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-[(2-fluorophenyl)methyl]acetamide
• IUPAC传统名: 2-[4-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]-N-[(2-fluorophenyl)methyl]acetamide
• 别名: N-(2-fluorobenzyl)-2-({4'-fluoro-3-[(4-methyl-1-piperazinyl)methyl]-4-biphenylyl}oxy)acetamide

理论计算性质

JChem

• Acid pKa: 13.503768
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.559276
• LogD (pH = 7.4): 3.3331583
• Log P: 4.15591
• 摩尔折射率: 130.0991 cm^3
• 极化性: 50.935192 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: 5.22
• LOG S: -4.07
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 8