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

• ChemBase编号: 257995
• 分子式: C13H17ClFNO2
• 平均质量: 273.7309832
• 单一同位素质量: 273.09318469
• SMILES: C1(C(=O)O)CN(Cc2cc(F)ccc2)CCC1.Cl
• Canonical SMILES: OC(=O)C1CCCN(C1)Cc1cccc(c1)F.Cl
• InChI: InChI=1S/C13H16FNO2.ClH/c14-12-5-1-3-10(7-12)8-15-6-2-4-11(9-15)13(16)17;/h1,3,5,7,11H,2,4,6,8-9H2,(H,16,17);1H
• InChIKey: HASLSBAYLAWQIB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD11505590
• PubChem SID: 164313905
• PubChem CID: 42935485

理论计算性质

• Acid pKa: 3.41191
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.44290546
• LogD (pH = 7.4): -0.4571292
• Log P: -0.44138512
• 摩尔折射率: 63.045 cm^3
• 极化性: 24.204704 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

• 熔点: 229 - 231°C
• 疏水性(logP): 0.226

产品相关信息

• 纯度: 95%