3-carbamoyl-1-[(4-methylphenyl)methyl]pyridin-1-ium chloride

• ChemBase编号: 87073
• 分子式: C14H15ClN2O
• 平均质量: 262.7347
• 单一同位素质量: 262.08729079
• SMILES: [n+]1(cc(ccc1)C(=O)N)Cc1ccc(cc1)C.[Cl-]
• Canonical SMILES: Cc1ccc(cc1)C[n+]1cccc(c1)C(=O)N.[Cl-]
• InChI: InChI=1S/C14H14N2O.ClH/c1-11-4-6-12(7-5-11)9-16-8-2-3-13(10-16)14(15)17;/h2-8,10H,9H2,1H3,(H-,15,17);1H
• InChIKey: FOGQUUAVSDTSEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-carbamoyl-1-[(4-methylphenyl)methyl]pyridin-1-ium chloride
• IUPAC传统名: 3-carbamoyl-1-[(4-methylphenyl)methyl]pyridin-1-ium chloride
• 别名: 3-(aminocarbonyl)-1-(4-methylbenzyl)pyridinium chloride

登记号

• MDL号: MFCD00110981
• PubChem SID: 162074189
• PubChem CID: 2801606

理论计算性质

• 极化表面积: 46.97 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 12.17628
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): -2.09926
• LogD (pH = 7.4): -2.0992537
• Log P: -2.09926
• 摩尔折射率: 68.7887 cm^3
• 极化性: 25.621675 Å^3