6-[4-(4-fluorophenyl)piperazin-1-yl]-N'-hydroxypyridine-3-carboximidamide

• ChemBase编号: 286512
• 分子式: C16H18FN5O
• 平均质量: 315.3454232
• 单一同位素质量: 315.14953844
• SMILES: N1(c2ncc(/C(=N/O)/N)cc2)CCN(c2ccc(cc2)F)CC1
• Canonical SMILES: O/N=C(/c1ccc(nc1)N1CCN(CC1)c1ccc(cc1)F)\N
• InChI: InChI=1S/C16H18FN5O/c17-13-2-4-14(5-3-13)21-7-9-22(10-8-21)15-6-1-12(11-19-15)16(18)20-23/h1-6,11,23H,7-10H2,(H2,18,20)
• InChIKey: ZOCLNQCNSJGJRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(4-fluorophenyl)piperazin-1-yl]-N'-hydroxypyridine-3-carboximidamide
• IUPAC传统名: 6-[4-(4-fluorophenyl)piperazin-1-yl]-N'-hydroxypyridine-3-carboximidamide
• 别名: 6-[4-(4-fluorophenyl)piperazin-1-yl]-N'-hydroxypyridine-3-carboximidamide

登记号

• MDL号: MFCD21602820
• PubChem SID: 180672043
• PubChem CID: 73994878

理论计算性质

• Acid pKa: 12.133089
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.177873
• LogD (pH = 7.4): 2.2552161
• Log P: 2.2563033
• 摩尔折射率: 88.4304 cm^3
• 极化性: 32.01113 Å^3
• 极化表面积: 77.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 191 - 193°C
• 疏水性(logP): 1.838

产品相关信息

• 纯度: 95%