4-[4-(5-fluoro-2-methoxybenzoyl)-5-methyl-2-oxopiperazin-1-yl]benzonitrile

• ChemBase编号: 622668
• 分子式: C20H18FN3O3
• 平均质量: 367.3736232
• 单一同位素质量: 367.13321967
• SMILES: N1(C(=O)c2c(ccc(c2)F)OC)CC(=O)N(CC1C)c1ccc(C#N)cc1
• Canonical SMILES: COc1ccc(cc1C(=O)N1CC(=O)N(CC1C)c1ccc(cc1)C#N)F
• InChI: InChI=1S/C20H18FN3O3/c1-13-11-24(16-6-3-14(10-22)4-7-16)19(25)12-23(13)20(26)17-9-15(21)5-8-18(17)27-2/h3-9,13H,11-12H2,1-2H3
• InChIKey: JXLLPLQAGGVNCP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.278242
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1337664
• LogD (pH = 7.4): 2.1337664
• Log P: 2.1337664
• 摩尔折射率: 97.2586 cm^3
• 极化性: 36.492767 Å^3
• 极化表面积: 73.64 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: 4
• 质子供体: 0
• Log P: 2.14
• LOG S: -3.97
• 极化表面积: 73.64 Å^2
• 可自由旋转的化学键: 3