4-[4-(3-fluoro-4-methylbenzoyl)-2-oxopiperazin-1-yl]benzonitrile

• ChemBase编号: 820536
• 分子式: C19H16FN3O2
• 平均质量: 337.3476432
• 单一同位素质量: 337.12265499
• SMILES: N1(C(=O)c2cc(c(cc2)C)F)CC(=O)N(CC1)c1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)N1CCN(CC1=O)C(=O)c1ccc(c(c1)F)C
• InChI: InChI=1S/C19H16FN3O2/c1-13-2-5-15(10-17(13)20)19(25)22-8-9-23(18(24)12-22)16-6-3-14(11-21)4-7-16/h2-7,10H,8-9,12H2,1H3
• InChIKey: WJVCZGAKUNNGEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(3-fluoro-4-methylbenzoyl)-2-oxopiperazin-1-yl]benzonitrile
• IUPAC传统名: 4-[4-(3-fluoro-4-methylbenzoyl)-2-oxopiperazin-1-yl]benzonitrile
• 别名: 4-[4-(3-fluoro-4-methylbenzoyl)-2-oxo-1-piperazinyl]benzonitrile

理论计算性质

JChem

• 极化表面积: 64.41 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 14.289947
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.388284
• LogD (pH = 7.4): 2.388284
• Log P: 2.388284
• 摩尔折射率: 91.4178 cm^3
• 极化性: 33.875168 Å^3

Provided by Chembridge

• 极化表面积: 64.41 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 0
• Log P: 1.76
• LOG S: -3.43