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

• ChemBase编号: 15714
• 分子式: C14H19ClFNO2
• 平均质量: 287.7575632
• 单一同位素质量: 287.10883475
• SMILES: C1C(CCN(C1)Cc1ccc(c(c1)F)C)C(=O)O.Cl
• Canonical SMILES: OC(=O)C1CCN(CC1)Cc1ccc(c(c1)F)C.Cl
• InChI: InChI=1S/C14H18FNO2.ClH/c1-10-2-3-11(8-13(10)15)9-16-6-4-12(5-7-16)14(17)18;/h2-3,8,12H,4-7,9H2,1H3,(H,17,18);1H
• InChIKey: OXPZCBKJNYERCK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD06800746
• PubChem SID: 160979021
• PubChem CID: 45075029

理论计算性质

• Acid pKa: 3.8096611
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.08777223
• LogD (pH = 7.4): -0.105244145
• Log P: -0.08351001
• 摩尔折射率: 68.2402 cm^3
• 极化性: 25.96499 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