1-[(4-fluoro-3-methylphenyl)methyl]piperidine-3-carboxylic acid hydrochloride

• ChemBase编号: 15698
• 分子式: C14H19ClFNO2
• 平均质量: 287.7575632
• 单一同位素质量: 287.10883475
• SMILES: Cl.c1(c(cc(cc1)CN1CC(CCC1)C(=O)O)C)F
• Canonical SMILES: OC(=O)C1CCCN(C1)Cc1ccc(c(c1)C)F.Cl
• InChI: InChI=1S/C14H18FNO2.ClH/c1-10-7-11(4-5-13(10)15)8-16-6-2-3-12(9-16)14(17)18;/h4-5,7,12H,2-3,6,8-9H2,1H3,(H,17,18);1H
• InChIKey: IRFURWFDDBHHPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluoro-3-methylphenyl)methyl]piperidine-3-carboxylic acid hydrochloride
• IUPAC传统名: 1-[(4-fluoro-3-methylphenyl)methyl]piperidine-3-carboxylic acid hydrochloride
• 别名: 1-(4-Fluoro-3-methylbenzyl)piperidine-3-carboxylic acid hydrochloride

登记号

• MDL号: MFCD06800747
• PubChem SID: 160979005
• PubChem CID: 45075015

理论计算性质

• Acid pKa: 3.5500093
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.0697411
• LogD (pH = 7.4): 0.060284037
• Log P: 0.07211255
• 摩尔折射率: 68.0862 cm^3
• 极化性: 25.965044 Å^3
• 极化表面积: 40.54 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