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

• ChemBase编号: 15693
• 分子式: C13H17ClFNO2
• 平均质量: 273.7309832
• 单一同位素质量: 273.09318469
• SMILES: Cl.c1(ccc(cc1)CN1CC(CCC1)C(=O)O)F
• Canonical SMILES: OC(=O)C1CCCN(C1)Cc1ccc(cc1)F.Cl
• InChI: InChI=1S/C13H16FNO2.ClH/c14-12-5-3-10(4-6-12)8-15-7-1-2-11(9-15)13(16)17;/h3-6,11H,1-2,7-9H2,(H,16,17);1H
• InChIKey: VXYQLDGUHLPUIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]piperidine-3-carboxylic acid hydrochloride
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]piperidine-3-carboxylic acid hydrochloride
• 别名: 1-(4-Fluorobenzyl)piperidine-3-carboxylic acid hydrochloride; 1-[(4-fluorophenyl)methyl]piperidine-3-carboxylic acid hydrochloride

登记号

• MDL号: MFCD06800730
• PubChem SID: 160979000
• PubChem CID: 45075010

理论计算性质

• Acid pKa: 3.4115765
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.44310218
• LogD (pH = 7.4): -0.45659286
• Log P: -0.44156224
• 摩尔折射率: 63.045 cm^3
• 极化性: 24.20472 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

理化性质

• 疏水性(logP): 0.226

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%