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

• ChemBase编号: 313823
• 分子式: C24H32FN3O2
• 平均质量: 413.5281832
• 单一同位素质量: 413.2478555
• SMILES: c1(cc(c2ccc(cc2)F)ccc1OCC(=O)N(CC)CC)CN1CCN(CC1)C
• Canonical SMILES: CCN(C(=O)COc1ccc(cc1CN1CCN(CC1)C)c1ccc(cc1)F)CC
• InChI: InChI=1S/C24H32FN3O2/c1-4-28(5-2)24(29)18-30-23-11-8-20(19-6-9-22(25)10-7-19)16-21(23)17-27-14-12-26(3)13-15-27/h6-11,16H,4-5,12-15,17-18H2,1-3H3
• InChIKey: MCDFJIKUEXZJGW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.591286
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.629395
• LogD (pH = 7.4): 2.4032776
• Log P: 3.226027
• 摩尔折射率: 119.664 cm^3
• 极化性: 47.22853 Å^3
• 极化表面积: 36.02 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: 0
• Log P: 4.55
• LOG S: -2.23
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6