N-methyl-N-[4-oxo-4-(pyridin-3-yl)butyl]acetamide

• ChemBase编号: 159358
• 分子式: C12H16N2O2
• 平均质量: 220.26764
• 单一同位素质量: 220.12117776
• SMILES: c1ccncc1C(=O)CCCN(C)C(=O)C
• Canonical SMILES: CC(=O)N(CCCC(=O)c1cccnc1)C
• InChI: InChI=1S/C12H16N2O2/c1-10(15)14(2)8-4-6-12(16)11-5-3-7-13-9-11/h3,5,7,9H,4,6,8H2,1-2H3
• InChIKey: LGXASLBSENSKLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[4-oxo-4-(pyridin-3-yl)butyl]acetamide
• IUPAC传统名: N-methyl-N-[4-oxo-4-(pyridin-3-yl)butyl]acetamide
• 别名: N-Methyl-N-[4-oxo-4-(3-pyridinyl)butyl]acetamide; N-Methyl-N-(3-nicotinoylpropyl)acetamide; 4-(Acetylmethylamino)-1-(3-pyridyl)-1-butanone

登记号

• CAS号: 63551-23-5
• PubChem SID: 162253493
• PubChem CID: 4519261

理论计算性质

• Acid pKa: 15.705637
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.050559215
• LogD (pH = 7.4): -0.042812206
• Log P: -0.042712323
• 摩尔折射率: 61.4585 cm^3
• 极化性: 23.586866 Å^3
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Ethanol; Methanol
• 外观: Brown-Yellow Oil

产品相关信息

• 纯度: 98%

详细说明

Toronto Research Chemicals - A186585

Used to add aroma to smoking tobacco