2-[4-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]-N-(2-methoxy-2-methylpropyl)acetamide

• ChemBase编号: 468428
• 分子式: C25H34FN3O3
• 平均质量: 443.5541632
• 单一同位素质量: 443.25842018
• SMILES: c1(cc(c2ccc(cc2)F)ccc1OCC(=O)NCC(OC)(C)C)CN1CCN(CC1)C
• Canonical SMILES: COC(CNC(=O)COc1ccc(cc1CN1CCN(CC1)C)c1ccc(cc1)F)(C)C
• InChI: InChI=1S/C25H34FN3O3/c1-25(2,31-4)18-27-24(30)17-32-23-10-7-20(19-5-8-22(26)9-6-19)15-21(23)16-29-13-11-28(3)12-14-29/h5-10,15H,11-14,16-18H2,1-4H3,(H,27,30)
• InChIKey: PANPSFRAEWEHHE-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-methoxy-2-methylpropyl)acetamide
• IUPAC传统名: 2-[4-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]-N-(2-methoxy-2-methylpropyl)acetamide
• 别名: 2-({4'-fluoro-3-[(4-methyl-1-piperazinyl)methyl]-4-biphenylyl}oxy)-N-(2-methoxy-2-methylpropyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.244479
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3422769
• LogD (pH = 7.4): 2.1161594
• Log P: 2.9389112
• 摩尔折射率: 125.3706 cm^3
• 极化性: 49.754505 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.07
• LOG S: -3.1
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 8