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

• ChemBase编号: 427699
• 分子式: C25H32FN3O2
• 平均质量: 425.5388832
• 单一同位素质量: 425.2478555
• SMILES: c1(cc(c2ccc(cc2)F)ccc1OCC(=O)NC1CCCC1)CN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)Cc1cc(ccc1OCC(=O)NC1CCCC1)c1ccc(cc1)F
• InChI: InChI=1S/C25H32FN3O2/c1-28-12-14-29(15-13-28)17-21-16-20(19-6-9-22(26)10-7-19)8-11-24(21)31-18-25(30)27-23-4-2-3-5-23/h6-11,16,23H,2-5,12-15,17-18H2,1H3,(H,27,30)
• InChIKey: RWJRIUNMMIAYBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-2-[4-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]acetamide
• IUPAC传统名: N-cyclopentyl-2-[4-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]acetamide
• 别名: N-cyclopentyl-2-({4'-fluoro-3-[(4-methyl-1-piperazinyl)methyl]-4-biphenylyl}oxy)acetamide

理论计算性质

JChem

• Acid pKa: 15.121481
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0468026
• LogD (pH = 7.4): 2.8206854
• Log P: 3.643437
• 摩尔折射率: 121.6833 cm^3
• 极化性: 48.339596 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.67
• LOG S: -3.72
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7