1-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]ethan-1-one hydrochloride

• ChemBase编号: 243055
• 分子式: C14H20ClNO2
• 平均质量: 269.7671
• 单一同位素质量: 269.11825657
• SMILES: c1(cc(C(=O)C)ccc1O)CN1CCCCC1.Cl
• Canonical SMILES: CC(=O)c1ccc(c(c1)CN1CCCCC1)O.Cl
• InChI: InChI=1S/C14H19NO2.ClH/c1-11(16)12-5-6-14(17)13(9-12)10-15-7-3-2-4-8-15;/h5-6,9,17H,2-4,7-8,10H2,1H3;1H
• InChIKey: GHVPSTYNGZWQPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]ethan-1-one hydrochloride
• IUPAC传统名: 1-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]ethanone hydrochloride
• 别名: 1-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]ethanone hydrochloride

登记号

• CAS号: 92500-17-9
• MDL号: MFCD07290462
• PubChem SID: 164298965
• PubChem CID: 16246635

理论计算性质

• Acid pKa: 6.598562
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.3011326
• LogD (pH = 7.4): 0.7253911
• Log P: 0.7250989
• 摩尔折射率: 69.1264 cm^3
• 极化性: 26.509203 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: 217 - 219°C
• 疏水性(logP): 2.432

产品相关信息

• 纯度: 95%
• 成盐信息: HCl