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

• ChemBase编号: 505158
• 分子式: C25H28FN3O2S
• 平均质量: 453.5721232
• 单一同位素质量: 453.18862637
• SMILES: c1(cc(c2ccc(cc2)F)ccc1OCC(=O)NCc1sccc1)CN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)Cc1cc(ccc1OCC(=O)NCc1cccs1)c1ccc(cc1)F
• InChI: InChI=1S/C25H28FN3O2S/c1-28-10-12-29(13-11-28)17-21-15-20(19-4-7-22(26)8-5-19)6-9-24(21)31-18-25(30)27-16-23-3-2-14-32-23/h2-9,14-15H,10-13,16-18H2,1H3,(H,27,30)
• InChIKey: XIPTVSBGMUOSLF-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-(thiophen-2-ylmethyl)acetamide
• IUPAC传统名: 2-[4-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]-N-(thiophen-2-ylmethyl)acetamide
• 别名: 2-({4'-fluoro-3-[(4-methyl-1-piperazinyl)methyl]-4-biphenylyl}oxy)-N-(2-thienylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.609523
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3294554
• LogD (pH = 7.4): 3.1033378
• Log P: 3.9260895
• 摩尔折射率: 126.7726 cm^3
• 极化性: 49.938004 Å^3
• 极化表面积: 44.81 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: 1
• Log P: 4.73
• LOG S: -3.9
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 8