N-methyl-1-(6-methylpyridazin-3-yl)piperidin-3-amine dihydrobromide

• ChemBase编号: 276455
• 分子式: C11H20Br2N4
• 平均质量: 368.1113
• 单一同位素质量: 366.00547066
• SMILES: N1(c2nnc(cc2)C)CC(NC)CCC1.Br.Br
• Canonical SMILES: CNC1CCCN(C1)c1ccc(nn1)C.Br.Br
• InChI: InChI=1S/C11H18N4.2BrH/c1-9-5-6-11(14-13-9)15-7-3-4-10(8-15)12-2;;/h5-6,10,12H,3-4,7-8H2,1-2H3;2*1H
• InChIKey: NZCBPZHSXFUZFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-(6-methylpyridazin-3-yl)piperidin-3-amine dihydrobromide
• IUPAC传统名: N-methyl-1-(6-methylpyridazin-3-yl)piperidin-3-amine dihydrobromide
• 别名: N-methyl-1-(6-methylpyridazin-3-yl)piperidin-3-amine dihydrobromide

登记号

• MDL号: MFCD19382194
• PubChem SID: 164332365
• PubChem CID: 54594196

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.495896
• LogD (pH = 7.4): -1.525351
• Log P: 0.7108361
• 摩尔折射率: 63.0336 cm^3
• 极化性: 23.292528 Å^3
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 229 - 231°C
• 疏水性(logP): 0.609

产品相关信息

• 纯度: 95%