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

• ChemBase编号: 697930
• 分子式: C27H30FN3O2S
• 平均质量: 479.6094032
• 单一同位素质量: 479.20427644
• SMILES: c1(cc(c2ccc(cc2)F)ccc1OCC(=O)Nc1c(SC)cccc1)CN1CCN(CC1)C
• Canonical SMILES: CSc1ccccc1NC(=O)COc1ccc(cc1CN1CCN(CC1)C)c1ccc(cc1)F
• InChI: InChI=1S/C27H30FN3O2S/c1-30-13-15-31(16-14-30)18-22-17-21(20-7-10-23(28)11-8-20)9-12-25(22)33-19-27(32)29-24-5-3-4-6-26(24)34-2/h3-12,17H,13-16,18-19H2,1-2H3,(H,29,32)
• InChIKey: FWJGXKZFSWSSAS-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-(methylsulfanyl)phenyl]acetamide
• IUPAC传统名: 2-[4-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]-N-[2-(methylsulfanyl)phenyl]acetamide
• 别名: 2-({4'-fluoro-3-[(4-methyl-1-piperazinyl)methyl]-4-biphenylyl}oxy)-N-[2-(methylthio)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.072318
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3378904
• LogD (pH = 7.4): 4.1117644
• Log P: 4.9345207
• 摩尔折射率: 139.5874 cm^3
• 极化性: 54.339314 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: 5.28
• LOG S: -4.7
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7