N,1-dimethyl-1,2,5,6-tetrahydropyridine-3-carboxamide hydrobromide

• ChemBase编号: 225353
• 分子式: C8H15BrN2O
• 平均质量: 235.1215
• 单一同位素质量: 234.03677511
• SMILES: C1(=CCCN(C1)C)C(=O)NC.Br
• Canonical SMILES: CNC(=O)C1=CCCN(C1)C.Br
• InChI: InChI=1S/C8H14N2O.BrH/c1-9-8(11)7-4-3-5-10(2)6-7;/h4H,3,5-6H2,1-2H3,(H,9,11);1H
• InChIKey: OVANDICGHAQAKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-1,2,5,6-tetrahydropyridine-3-carboxamide hydrobromide
• IUPAC传统名: N,1-dimethyl-5,6-dihydro-2H-pyridine-3-carboxamide hydrobromide

登记号

• PubChem SID: 164281263
• PubChem CID: 56763561

理论计算性质

• Acid pKa: 16.219027
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -3.3740919
• LogD (pH = 7.4): -1.6846858
• Log P: -0.3136913
• 摩尔折射率: 45.8108 cm^3
• 极化性: 17.228497 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: HBr
• 分类: Derivatives & analogs of Natural Compounds