2-[4-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]-N-methyl-N-[1-(thiophen-2-yl)ethyl]acetamide

• ChemBase编号: 791355
• 分子式: C27H32FN3O2S
• 平均质量: 481.6252832
• 单一同位素质量: 481.2199265
• SMILES: c1(cc(c2ccc(cc2)F)ccc1OCC(=O)N(C(c1sccc1)C)C)CN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)Cc1cc(ccc1OCC(=O)N(C(c1cccs1)C)C)c1ccc(cc1)F
• InChI: InChI=1S/C27H32FN3O2S/c1-20(26-5-4-16-34-26)30(3)27(32)19-33-25-11-8-22(21-6-9-24(28)10-7-21)17-23(25)18-31-14-12-29(2)13-15-31/h4-11,16-17,20H,12-15,18-19H2,1-3H3
• InChIKey: LQKHTNMLNAJDGU-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-methyl-N-[1-(thiophen-2-yl)ethyl]acetamide
• IUPAC传统名: 2-[4-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]-N-methyl-N-[1-(thiophen-2-yl)ethyl]acetamide
• 别名: 2-({4'-fluoro-3-[(4-methyl-1-piperazinyl)methyl]-4-biphenylyl}oxy)-N-methyl-N-[1-(2-thienyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 16.537855
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9697087
• LogD (pH = 7.4): 3.7435913
• Log P: 4.5663404
• 摩尔折射率: 136.0881 cm^3
• 极化性: 53.623108 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: 5.15
• LOG S: -3.9
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 8