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

• ChemBase编号: 671299
• 分子式: C20H18FN3O2
• 平均质量: 351.3742232
• 单一同位素质量: 351.13830505
• SMILES: N1(C(=O)c2cc(C#N)cc(c2)F)CC(=O)N(CC1C)c1cc(ccc1)C
• Canonical SMILES: N#Cc1cc(F)cc(c1)C(=O)N1CC(=O)N(CC1C)c1cccc(c1)C
• InChI: InChI=1S/C20H18FN3O2/c1-13-4-3-5-18(6-13)24-11-14(2)23(12-19(24)25)20(26)16-7-15(10-22)8-17(21)9-16/h3-9,14H,11-12H2,1-2H3
• InChIKey: SACKPPXRZQNGFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.279902
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8048592
• LogD (pH = 7.4): 2.8048592
• Log P: 2.8048592
• 摩尔折射率: 95.8366 cm^3
• 极化性: 35.708027 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: 1.75
• LOG S: -3.52
• 极化表面积: 64.41 Å^2
• 可自由旋转的化学键: 2