4-{4-[2-(3-fluorophenyl)acetyl]-5-methyl-2-oxopiperazin-1-yl}benzonitrile

• ChemBase编号: 550912
• 分子式: C20H18FN3O2
• 平均质量: 351.3742232
• 单一同位素质量: 351.13830505
• SMILES: N1(C(=O)Cc2cc(F)ccc2)CC(=O)N(CC1C)c1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)N1CC(C)N(CC1=O)C(=O)Cc1cccc(c1)F
• InChI: InChI=1S/C20H18FN3O2/c1-14-12-24(18-7-5-15(11-22)6-8-18)20(26)13-23(14)19(25)10-16-3-2-4-17(21)9-16/h2-9,14H,10,12-13H2,1H3
• InChIKey: ILLROHGOLGQTEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[2-(3-fluorophenyl)acetyl]-5-methyl-2-oxopiperazin-1-yl}benzonitrile
• IUPAC传统名: 4-{4-[2-(3-fluorophenyl)acetyl]-5-methyl-2-oxopiperazin-1-yl}benzonitrile
• 别名: 4-{4-[(3-fluorophenyl)acetyl]-5-methyl-2-oxo-1-piperazinyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 15.288986
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.271603
• LogD (pH = 7.4): 2.271603
• Log P: 2.271603
• 摩尔折射率: 94.8468 cm^3
• 极化性: 35.99246 Å^3
• 极化表面积: 64.41 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: 2.65
• LOG S: -4.29
• 极化表面积: 64.41 Å^2
• 可自由旋转的化学键: 3