[(4-fluoro-3-methylphenyl)(pyridin-3-yl)methyl](propyl)amine dihydrochloride

• ChemBase编号: 271162
• 分子式: C16H21Cl2FN2
• 平均质量: 331.2557432
• 单一同位素质量: 330.10658226
• SMILES: c1(cc(c(cc1)F)C)C(c1cnccc1)NCCC.Cl.Cl
• Canonical SMILES: CCCNC(c1ccc(c(c1)C)F)c1cccnc1.Cl.Cl
• InChI: InChI=1S/C16H19FN2.2ClH/c1-3-8-19-16(14-5-4-9-18-11-14)13-6-7-15(17)12(2)10-13;;/h4-7,9-11,16,19H,3,8H2,1-2H3;2*1H
• InChIKey: BJMOMZABFHRAMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-fluoro-3-methylphenyl)(pyridin-3-yl)methyl](propyl)amine dihydrochloride
• IUPAC传统名: [(4-fluoro-3-methylphenyl)(pyridin-3-yl)methyl](propyl)amine dihydrochloride
• 别名: [(4-fluoro-3-methylphenyl)(pyridin-3-yl)methyl](propyl)amine dihydrochloride

登记号

• MDL号: MFCD17977092
• PubChem SID: 164327072
• PubChem CID: 50988333

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.68423873
• LogD (pH = 7.4): 2.264758
• Log P: 3.633616
• 摩尔折射率: 75.9621 cm^3
• 极化性: 29.326616 Å^3
• 极化表面积: 24.92 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

• 疏水性(logP): 3.061

产品相关信息

• 纯度: 95%