4-{4-[(4-fluoro-2-methylphenyl)methyl]-5-methyl-2-oxopiperazin-1-yl}benzonitrile

• ChemBase编号: 835954
• 分子式: C20H20FN3O
• 平均质量: 337.3907032
• 单一同位素质量: 337.1590405
• SMILES: N1(C(=O)CN(Cc2c(cc(cc2)F)C)C(C1)C)c1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)N1CC(C)N(CC1=O)Cc1ccc(cc1C)F
• InChI: InChI=1S/C20H20FN3O/c1-14-9-18(21)6-5-17(14)12-23-13-20(25)24(11-15(23)2)19-7-3-16(10-22)4-8-19/h3-9,15H,11-13H2,1-2H3
• InChIKey: IHGQYHHYJXCDTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(4-fluoro-2-methylphenyl)methyl]-5-methyl-2-oxopiperazin-1-yl}benzonitrile
• IUPAC传统名: 4-{4-[(4-fluoro-2-methylphenyl)methyl]-5-methyl-2-oxopiperazin-1-yl}benzonitrile
• 别名: 4-[4-(4-fluoro-2-methylbenzyl)-5-methyl-2-oxo-1-piperazinyl]benzonitrile

理论计算性质

JChem

• Acid pKa: 17.521458
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9082036
• LogD (pH = 7.4): 3.4349658
• Log P: 3.4482634
• 摩尔折射率: 95.5075 cm^3
• 极化性: 36.207115 Å^3
• 极化表面积: 47.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.52
• LOG S: -4.93
• 极化表面积: 47.34 Å^2
• 可自由旋转的化学键: 3