N-methyl-6-(piperidin-4-yl)pyridine-2-carboxamide dihydrochloride

• ChemBase编号: 62819
• 分子式: C12H19Cl2N3O
• 平均质量: 292.20476
• 单一同位素质量: 291.0905176
• SMILES: n1c(C(=O)NC)cccc1C1CCNCC1.Cl.Cl
• Canonical SMILES: CNC(=O)c1cccc(n1)C1CCNCC1.Cl.Cl
• InChI: InChI=1S/C12H17N3O.2ClH/c1-13-12(16)11-4-2-3-10(15-11)9-5-7-14-8-6-9;;/h2-4,9,14H,5-8H2,1H3,(H,13,16);2*1H
• InChIKey: DJGGMVYLHPCMRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-6-(piperidin-4-yl)pyridine-2-carboxamide dihydrochloride
• IUPAC传统名: N-methyl-6-(piperidin-4-yl)pyridine-2-carboxamide dihydrochloride
• 别名: 1',2',3',4',5',6'-Hexahydro-[2,4']bipyridinyl-6-carboxylic acid methylamide dihydrochloride

登记号

• MDL号: MFCD21606092
• PubChem SID: 162028558
• PubChem CID: 71298826

理论计算性质

• Acid pKa: 14.551406
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.7655344
• LogD (pH = 7.4): -2.0242968
• Log P: 0.45068812
• 摩尔折射率: 62.5273 cm^3
• 极化性: 24.036392 Å^3
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false