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

• ChemBase编号: 87075
• 分子式: C13H12Cl2N2O
• 平均质量: 283.15318
• 单一同位素质量: 282.03266837
• SMILES: [n+]1(cccc(c1)C(=O)N)Cc1ccc(cc1)Cl.[Cl-]
• Canonical SMILES: Clc1ccc(cc1)C[n+]1cccc(c1)C(=O)N.[Cl-]
• InChI: InChI=1S/C13H11ClN2O.ClH/c14-12-5-3-10(4-6-12)8-16-7-1-2-11(9-16)13(15)17;/h1-7,9H,8H2,(H-,15,17);1H
• InChIKey: GBVWJFWBQJZXFW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00111026
• PubChem SID: 162074191
• PubChem CID: 2801609

理论计算性质

• Acid pKa: 12.175943
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): -2.0086367
• LogD (pH = 7.4): -2.0086303
• Log P: -2.008637
• 摩尔折射率: 68.5523 cm^3
• 极化性: 25.723425 Å^3
• 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