N-[4-hydroxy-4-(pyridin-3-yl)butyl]-N-methylacetamide

• ChemBase编号: 159357
• 分子式: C12H18N2O2
• 平均质量: 222.28352
• 单一同位素质量: 222.13682783
• SMILES: c1cncc(c1)C(CCCN(C)C(=O)C)O
• Canonical SMILES: CC(=O)N(CCCC(c1cccnc1)O)C
• InChI: InChI=1S/C12H18N2O2/c1-10(15)14(2)8-4-6-12(16)11-5-3-7-13-9-11/h3,5,7,9,12,16H,4,6,8H2,1-2H3
• InChIKey: WEPMTEZWTXZNJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-hydroxy-4-(pyridin-3-yl)butyl]-N-methylacetamide
• IUPAC传统名: N-[4-hydroxy-4-(pyridin-3-yl)butyl]-N-methylacetamide
• 别名: N-(4-Hydroxy-4-pyridin-3-yl-butyl)-N-methyl-acetamide; 4-(Acetylmethylamino)-1-(3-pyridyl)-1-butanol; N-(4-Hydroxy-4-pyridin-3-yl-butyl)-N-methyl-acetamide-d6; 4-(Acetylmethylamino)-1-(3-pyridyl)-1-butanol-d6

登记号

• CAS号: 887352-16-1
• PubChem SID: 162253492
• PubChem CID: 4460993

理论计算性质

• Acid pKa: 14.229046
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.18653908
• LogD (pH = 7.4): -0.12993245
• Log P: -0.12914804
• 摩尔折射率: 62.1875 cm^3
• 极化性: 24.14455 Å^3
• 极化表面积: 53.43 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: Chloroform; Dichloromethane; Ethanol; Methanol; Water
• 外观: Brownish Oil; Brown-Yellow Oil

安全信息

• 保存条件: Refrigerator

产品相关信息

• 纯度: 98%