4-[bis(2H3)methylamino]-2-(4-chlorophenyl)-2-(pyridin-2-yl)butanenitrile

• ChemBase编号: 164702
• 分子式: C17H18ClN3
• 平均质量: 299.79792
• 单一同位素质量: 299.11892527
• SMILES: n1ccccc1C(c1ccc(cc1)Cl)(CCN(C)C)C#N
• Canonical SMILES: N#CC(c1ccccn1)(c1ccc(cc1)Cl)CCN(C)C
• InChI: InChI=1S/C17H18ClN3/c1-21(2)12-10-17(13-19,16-5-3-4-11-20-16)14-6-8-15(18)9-7-14/h3-9,11H,10,12H2,1-2H3
• InChIKey: XWFSLFHFPQWKNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[bis(^2H₃)methylamino]-2-(4-chlorophenyl)-2-(pyridin-2-yl)butanenitrile
• IUPAC传统名: 4-[bis(^2H₃)methylamino]-2-(4-chlorophenyl)-2-(pyridin-2-yl)butanenitrile
• 别名: α-(4-Chlorophenyl)-α-[2-(dimethylamino-d6)ethyl]-2-pyridineacetonitrile; α-(p-Chlorophenyl)-α-[2-(dimethylamino-d6)ethyl]-2-pyridineacetonitrile; Chlorpheniramine Nitrile-d6

登记号

• PubChem SID: 162258837
• PubChem CID: 71314833

理论计算性质

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6651169
• LogD (pH = 7.4): 2.4368305
• Log P: 3.3906066
• 摩尔折射率: 96.5422 cm^3
• 极化性: 33.295525 Å^3
• 极化表面积: 39.92 Å^2

详细说明

Toronto Research Chemicals - C424317

Labelled Chlorpheniramine (C424300) impurity.