{1-[3-fluoro-4-(3-methylpiperidin-1-yl)phenyl]ethyl}(methyl)amine hydrochloride

• ChemBase编号: 55266
• 分子式: C15H24ClFN2
• 平均质量: 286.8158632
• 单一同位素质量: 286.16120468
• SMILES: N1(c2c(cc(cc2)C(NC)C)F)CC(CCC1)C.Cl
• Canonical SMILES: CNC(c1ccc(c(c1)F)N1CCCC(C1)C)C.Cl
• InChI: InChI=1S/C15H23FN2.ClH/c1-11-5-4-8-18(10-11)15-7-6-13(9-14(15)16)12(2)17-3;/h6-7,9,11-12,17H,4-5,8,10H2,1-3H3;1H
• InChIKey: DYRMRBCBYQHDCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[3-fluoro-4-(3-methylpiperidin-1-yl)phenyl]ethyl}(methyl)amine hydrochloride
• IUPAC传统名: {1-[3-fluoro-4-(3-methylpiperidin-1-yl)phenyl]ethyl}(methyl)amine hydrochloride
• 别名: {1-[3-Fluoro-4-(3-methylpiperidin-1-yl)phenyl]-ethyl}methylamine hydrochloride

登记号

• MDL号: MFCD18071163
• PubChem SID: 162060029
• PubChem CID: 56773530

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.22715111
• LogD (pH = 7.4): 1.2384623
• Log P: 3.4142544
• 摩尔折射率: 74.9834 cm^3
• 极化性: 28.4848 Å^3
• 极化表面积: 15.27 Å^2
• 可自由旋转的化学键: 3
• 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