[(4-fluoro-3-methoxyphenyl)methyl](pyridin-3-ylmethyl)amine dihydrochloride

• ChemBase编号: 15660
• 分子式: C14H17Cl2FN2O
• 平均质量: 319.2019832
• 单一同位素质量: 318.07019675
• SMILES: c1(CNCc2cccnc2)ccc(c(c1)OC)F.Cl.Cl
• Canonical SMILES: COc1cc(CNCc2cccnc2)ccc1F.Cl.Cl
• InChI: InChI=1S/C14H15FN2O.2ClH/c1-18-14-7-11(4-5-13(14)15)8-17-10-12-3-2-6-16-9-12;;/h2-7,9,17H,8,10H2,1H3;2*1H
• InChIKey: KANYDLVWERQTFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-fluoro-3-methoxyphenyl)methyl](pyridin-3-ylmethyl)amine dihydrochloride
• IUPAC传统名: [(4-fluoro-3-methoxyphenyl)methyl](pyridin-3-ylmethyl)amine dihydrochloride
• 别名: (4-Fluoro-3-methoxybenzyl)-(pyridin-3-ylmethyl)amine dihydrochloride

登记号

• MDL号: MFCD06800743
• PubChem SID: 160978967
• PubChem CID: 45074987

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6930198
• LogD (pH = 7.4): 1.0139521
• Log P: 2.023426
• 摩尔折射率: 68.4413 cm^3
• 极化性: 26.393595 Å^3
• 极化表面积: 34.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false