[(4-bromo-2-fluorophenyl)methyl][2-(4-methylpiperazin-1-yl)ethyl]amine

• ChemBase编号: 273624
• 分子式: C14H21BrFN3
• 平均质量: 330.2390432
• 单一同位素质量: 329.09028791
• SMILES: c1(c(ccc(c1)Br)CNCCN1CCN(CC1)C)F
• Canonical SMILES: CN1CCN(CC1)CCNCc1ccc(cc1F)Br
• InChI: InChI=1S/C14H21BrFN3/c1-18-6-8-19(9-7-18)5-4-17-11-12-2-3-13(15)10-14(12)16/h2-3,10,17H,4-9,11H2,1H3
• InChIKey: DZGUYEIVOXGSID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-bromo-2-fluorophenyl)methyl][2-(4-methylpiperazin-1-yl)ethyl]amine
• IUPAC传统名: [(4-bromo-2-fluorophenyl)methyl][2-(4-methylpiperazin-1-yl)ethyl]amine
• 别名: [(4-bromo-2-fluorophenyl)methyl][2-(4-methylpiperazin-1-yl)ethyl]amine

登记号

• MDL号: MFCD13235091
• PubChem SID: 164329534
• PubChem CID: 51889410

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.129014
• LogD (pH = 7.4): 0.29320738
• Log P: 2.3088133
• 摩尔折射率: 81.2144 cm^3
• 极化性: 31.311409 Å^3
• 极化表面积: 18.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 45 - 47°C
• 疏水性(logP): 1.994

产品相关信息

• 纯度: 95%