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

• ChemBase编号: 649294
• 分子式: C27H32FN3O3
• 平均质量: 465.5596832
• 单一同位素质量: 465.24277012
• SMILES: c1(cc(c2ccc(cc2)F)ccc1OCC(=O)N(C(c1occc1)C)C)CN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)Cc1cc(ccc1OCC(=O)N(C(c1ccco1)C)C)c1ccc(cc1)F
• InChI: InChI=1S/C27H32FN3O3/c1-20(25-5-4-16-33-25)30(3)27(32)19-34-26-11-8-22(21-6-9-24(28)10-7-21)17-23(26)18-31-14-12-29(2)13-15-31/h4-11,16-17,20H,12-15,18-19H2,1-3H3
• InChIKey: GLGLIVCRFBHELS-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-[1-(furan-2-yl)ethyl]-N-methylacetamide
• IUPAC传统名: 2-[4-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]-N-[1-(furan-2-yl)ethyl]-N-methylacetamide
• 别名: 2-({4'-fluoro-3-[(4-methyl-1-piperazinyl)methyl]-4-biphenylyl}oxy)-N-[1-(2-furyl)ethyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 16.526365
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.117074
• LogD (pH = 7.4): 2.8909566
• Log P: 3.7137058
• 摩尔折射率: 131.5891 cm^3
• 极化性: 51.834576 Å^3
• 极化表面积: 49.16 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: 5
• 质子供体: 0
• Log P: 4.68
• LOG S: -2.99
• 极化表面积: 49.16 Å^2
• 可自由旋转的化学键: 8