3-[(3-fluoro-4-methylphenyl)methyl]piperidine hydrochloride

• ChemBase编号: 806749
• 分子式: C13H19ClFN
• 平均质量: 243.7480632
• 单一同位素质量: 243.11900551
• SMILES: Cl.C1CCNCC1Cc1cc(c(cc1)C)F
• Canonical SMILES: Cc1ccc(cc1F)CC1CCCNC1.Cl
• InChI: InChI=1S/C13H18FN.ClH/c1-10-4-5-11(8-13(10)14)7-12-3-2-6-15-9-12;/h4-5,8,12,15H,2-3,6-7,9H2,1H3;1H
• InChIKey: HGCFIRMZFHWQSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-fluoro-4-methylphenyl)methyl]piperidine hydrochloride
• IUPAC传统名: 3-[(3-fluoro-4-methylphenyl)methyl]piperidine hydrochloride
• 别名: 3-(3-FLUORO-4-METHYL-BENZYL)-PIPERIDINE HYDROCHLORIDE

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 0.029420422
• LogD (pH = 7.4): 0.58195955
• Log P: 3.2569563
• 摩尔折射率: 61.2606 cm^3
• 极化性: 23.512337 Å^3
• 极化表面积: 12.03 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%