3-fluoro-5-[4-(2-methylphenyl)-3-oxopiperazine-1-carbonyl]benzonitrile

• ChemBase编号: 437603
• 分子式: C19H16FN3O2
• 平均质量: 337.3476432
• 单一同位素质量: 337.12265499
• SMILES: N1(C(=O)CN(C(=O)c2cc(C#N)cc(c2)F)CC1)c1c(C)cccc1
• Canonical SMILES: N#Cc1cc(F)cc(c1)C(=O)N1CCN(C(=O)C1)c1ccccc1C
• InChI: InChI=1S/C19H16FN3O2/c1-13-4-2-3-5-17(13)23-7-6-22(12-18(23)24)19(25)15-8-14(11-21)9-16(20)10-15/h2-5,8-10H,6-7,12H2,1H3
• InChIKey: ASCLHIJBEIDMFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-5-[4-(2-methylphenyl)-3-oxopiperazine-1-carbonyl]benzonitrile
• IUPAC传统名: 3-fluoro-5-[4-(2-methylphenyl)-3-oxopiperazine-1-carbonyl]benzonitrile
• 别名: 3-fluoro-5-{[4-(2-methylphenyl)-3-oxo-1-piperazinyl]carbonyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 14.29022
• 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: 33.874928 Å^3
• 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.25
• LOG S: -2.99
• 极化表面积: 64.41 Å^2
• 可自由旋转的化学键: 2