2-[4-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]-N-(3-methylphenyl)acetamide

• ChemBase编号: 457775
• 分子式: C27H30FN3O2
• 平均质量: 447.5444032
• 单一同位素质量: 447.23220544
• SMILES: c1(cc(c2ccc(cc2)F)ccc1OCC(=O)Nc1cc(ccc1)C)CN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)Cc1cc(ccc1OCC(=O)Nc1cccc(c1)C)c1ccc(cc1)F
• InChI: InChI=1S/C27H30FN3O2/c1-20-4-3-5-25(16-20)29-27(32)19-33-26-11-8-22(21-6-9-24(28)10-7-21)17-23(26)18-31-14-12-30(2)13-15-31/h3-11,16-17H,12-15,18-19H2,1-2H3,(H,29,32)
• InChIKey: NZHWEHAAXJJUSX-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-(3-methylphenyl)acetamide
• IUPAC传统名: 2-[4-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]-N-(3-methylphenyl)acetamide
• 别名: 2-({4'-fluoro-3-[(4-methyl-1-piperazinyl)methyl]-4-biphenylyl}oxy)-N-(3-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.582864
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2230942
• LogD (pH = 7.4): 3.996974
• Log P: 4.8197246
• 摩尔折射率: 131.8697 cm^3
• 极化性: 51.220627 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.55
• LOG S: -4.65
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7