(3E)-3-[2-(2-bromo-4-methylphenyl)hydrazin-1-ylidene]piperidin-2-one

• ChemBase编号: 121540
• 分子式: C12H14BrN3O
• 平均质量: 296.16306
• 单一同位素质量: 295.03202408
• SMILES: C\1(=N\Nc2c(cc(cc2)C)Br)/C(=O)NCCC1
• Canonical SMILES: Cc1ccc(c(c1)Br)N/N=C/1\CCCNC1=O
• InChI: InChI=1S/C12H14BrN3O/c1-8-4-5-10(9(13)7-8)15-16-11-3-2-6-14-12(11)17/h4-5,7,15H,2-3,6H2,1H3,(H,14,17)/b16-11+
• InChIKey: WJHHTFWGVUINRJ-LFIBNONCSA-N

名称和登记号

名称

• IUPAC标准名: (3E)-3-[2-(2-bromo-4-methylphenyl)hydrazin-1-ylidene]piperidin-2-one
• IUPAC传统名: (3E)-3-[2-(2-bromo-4-methylphenyl)hydrazin-1-ylidene]piperidin-2-one
• 别名: (E)-3-(2-(2-bromo-4-methylphenyl)hydrazono)piperidin-2-one

登记号

• PubChem SID: 162215893
• PubChem CID: 5903067

理论计算性质

• Acid pKa: 12.468129
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1066298
• LogD (pH = 7.4): 3.1066406
• Log P: 3.106649
• 摩尔折射率: 72.0056 cm^3
• 极化性: 26.465889 Å^3
• 极化表面积: 53.49 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

详细说明

InterBioScreen - BB_SC-1527

Z/E isomers