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

• ChemBase编号: 487804
• 分子式: C28H32FN3O2
• 平均质量: 461.5709832
• 单一同位素质量: 461.2478555
• SMILES: c1(cc(c2ccc(cc2)F)ccc1OCC(=O)N(Cc1ccccc1)C)CN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)Cc1cc(ccc1OCC(=O)N(Cc1ccccc1)C)c1ccc(cc1)F
• InChI: InChI=1S/C28H32FN3O2/c1-30-14-16-32(17-15-30)20-25-18-24(23-8-11-26(29)12-9-23)10-13-27(25)34-21-28(33)31(2)19-22-6-4-3-5-7-22/h3-13,18H,14-17,19-21H2,1-2H3
• InChIKey: IGVWAVGFQSFTJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.573874
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6402522
• LogD (pH = 7.4): 3.414135
• Log P: 4.236884
• 摩尔折射率: 134.7794 cm^3
• 极化性: 53.153687 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: 5.33
• LOG S: -3.31
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 8