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

• ChemBase编号: 574574
• 分子式: C24H32FN3O3
• 平均质量: 429.5275832
• 单一同位素质量: 429.24277012
• SMILES: c1(cc(c2ccc(cc2)F)ccc1OCC(=O)NCCCOC)CN1CCN(CC1)C
• Canonical SMILES: COCCCNC(=O)COc1ccc(cc1CN1CCN(CC1)C)c1ccc(cc1)F
• InChI: InChI=1S/C24H32FN3O3/c1-27-11-13-28(14-12-27)17-21-16-20(19-4-7-22(25)8-5-19)6-9-23(21)31-18-24(29)26-10-3-15-30-2/h4-9,16H,3,10-15,17-18H2,1-2H3,(H,26,29)
• InChIKey: AAAXXJKQGHIKJH-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-methoxypropyl)acetamide
• IUPAC传统名: 2-[4-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]-N-(3-methoxypropyl)acetamide
• 别名: 2-({4'-fluoro-3-[(4-methyl-1-piperazinyl)methyl]-4-biphenylyl}oxy)-N-(3-methoxypropyl)acetamide

理论计算性质

JChem

• Log P: 2.3017192
• 摩尔折射率: 121.179 cm^3
• 极化性: 47.91195 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true
• Acid pKa: 15.191036
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.29491508
• LogD (pH = 7.4): 1.4789677

Provided by Chembridge

• Log P: 3.62
• LOG S: -2.61
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 5
• 质子供体: 1