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

• ChemBase编号: 655513
• 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)Nc1ccc(SC)cc1)CN1CCN(CC1)C
• Canonical SMILES: CSc1ccc(cc1)NC(=O)COc1ccc(cc1CN1CCN(CC1)C)c1ccc(cc1)F
• InChI: InChI=1S/C27H30FN3O2S/c1-30-13-15-31(16-14-30)18-22-17-21(20-3-6-23(28)7-4-20)5-12-26(22)33-19-27(32)29-24-8-10-25(34-2)11-9-24/h3-12,17H,13-16,18-19H2,1-2H3,(H,29,32)
• InChIKey: KEWRGQDCJPJRGX-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-(methylsulfanyl)phenyl]acetamide
• IUPAC传统名: 2-[4-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]-N-[4-(methylsulfanyl)phenyl]acetamide
• 别名: 2-({4'-fluoro-3-[(4-methyl-1-piperazinyl)methyl]-4-biphenylyl}oxy)-N-[4-(methylthio)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.586918
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.33789
• LogD (pH = 7.4): 4.1117697
• Log P: 4.9345207
• 摩尔折射率: 139.5874 cm^3
• 极化性: 54.334465 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: 5.48
• LOG S: -4.87
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7