(propan-2-yl)({[1-(pyridazin-3-yl)piperidin-4-yl]methyl})amine dihydrobromide

• ChemBase编号: 283191
• 分子式: C13H24Br2N4
• 平均质量: 396.16446
• 单一同位素质量: 394.03677079
• SMILES: N1(c2nnccc2)CCC(CNC(C)C)CC1.Br.Br
• Canonical SMILES: CC(NCC1CCN(CC1)c1cccnn1)C.Br.Br
• InChI: InChI=1S/C13H22N4.2BrH/c1-11(2)14-10-12-5-8-17(9-6-12)13-4-3-7-15-16-13;;/h3-4,7,11-12,14H,5-6,8-10H2,1-2H3;2*1H
• InChIKey: AHPGKKLBMFZYFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (propan-2-yl)({[1-(pyridazin-3-yl)piperidin-4-yl]methyl})amine dihydrobromide
• IUPAC传统名: isopropyl({[1-(pyridazin-3-yl)piperidin-4-yl]methyl})amine dihydrobromide
• 别名: propan-2-yl({[1-(pyridazin-3-yl)piperidin-4-yl]methyl})amine dihydrobromide

登记号

• MDL号: MFCD20441762
• PubChem SID: 180668722
• PubChem CID: 54595661

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8975692
• LogD (pH = 7.4): -1.6703327
• Log P: 1.3560468
• 摩尔折射率: 72.6483 cm^3
• 极化性: 27.05605 Å^3
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.695

产品相关信息

• 纯度: 95%