3-carbamoyl-1-[(3-cyanophenyl)methyl]pyridin-1-ium bromide

• ChemBase编号: 85445
• 分子式: C14H12BrN3O
• 平均质量: 318.16858
• 单一同位素质量: 317.01637402
• SMILES: [n+]1(cc(ccc1)C(=O)N)Cc1cccc(c1)C#N.[Br-]
• Canonical SMILES: N#Cc1cccc(c1)C[n+]1cccc(c1)C(=O)N.[Br-]
• InChI: InChI=1S/C14H11N3O.BrH/c15-8-11-3-1-4-12(7-11)9-17-6-2-5-13(10-17)14(16)18;/h1-7,10H,9H2,(H-,16,18);1H
• InChIKey: BQLZDPKRVDMRTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-carbamoyl-1-[(3-cyanophenyl)methyl]pyridin-1-ium bromide
• IUPAC传统名: 3-carbamoyl-1-[(3-cyanophenyl)methyl]pyridin-1-ium bromide
• 别名: 3-(aminocarbonyl)-1-(3-cyanobenzyl)pyridinium bromide

登记号

• MDL号: MFCD00832553
• PubChem SID: 162072561
• PubChem CID: 2795377

理论计算性质

• Acid pKa: 12.1754675
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -2.7565854
• LogD (pH = 7.4): -2.756579
• Log P: -2.7565854
• 摩尔折射率: 69.4691 cm^3
• 极化性: 25.683834 Å^3
• 极化表面积: 70.76 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true