N-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-4-amine dihydrochloride

• ChemBase编号: 97865
• 分子式: C13H21Cl2FN2O
• 平均质量: 311.2230432
• 单一同位素质量: 310.10149688
• SMILES: N1CCC(CC1)NCc1c(ccc(c1)OC)F.Cl.Cl
• Canonical SMILES: COc1ccc(c(c1)CNC1CCNCC1)F.Cl.Cl
• InChI: InChI=1S/C13H19FN2O.2ClH/c1-17-12-2-3-13(14)10(8-12)9-16-11-4-6-15-7-5-11;;/h2-3,8,11,15-16H,4-7,9H2,1H3;2*1H
• InChIKey: UHRJQCZCNHRUGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-4-amine dihydrochloride
• IUPAC传统名: N-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-4-amine dihydrochloride
• 别名: 2-Fluoro-5-methoxy-N-(piperidin-4-yl)benzylamine dihydrochloride; 4-Fluoro-3-{[(piperidin-4-yl)amino]methyl}anisole dihydrochloride; 4-[(2-Fluoro-5-methoxybenzyl)amino]piperidine dihydrochloride

登记号

• PubChem SID: 162105088
• PubChem CID: 53256977

理论计算性质

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.791514
• LogD (pH = 7.4): -1.7743741
• Log P: 1.1603835
• 摩尔折射率: 66.142 cm^3
• 极化性: 25.866125 Å^3
• 极化表面积: 33.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Harmful