5-fluoro-2-[4-(hydroxymethyl)piperidin-1-yl]benzaldehyde hydrochloride

• ChemBase编号: 276644
• 分子式: C13H17ClFNO2
• 平均质量: 273.7309832
• 单一同位素质量: 273.09318469
• SMILES: N1(c2c(cc(cc2)F)C=O)CCC(CC1)CO.Cl
• Canonical SMILES: OCC1CCN(CC1)c1ccc(cc1C=O)F.Cl
• InChI: InChI=1S/C13H16FNO2.ClH/c14-12-1-2-13(11(7-12)9-17)15-5-3-10(8-16)4-6-15;/h1-2,7,9-10,16H,3-6,8H2;1H
• InChIKey: VQALNIXXBLKIDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-2-[4-(hydroxymethyl)piperidin-1-yl]benzaldehyde hydrochloride
• IUPAC传统名: 5-fluoro-2-[4-(hydroxymethyl)piperidin-1-yl]benzaldehyde hydrochloride
• 别名: 5-fluoro-2-[4-(hydroxymethyl)piperidin-1-yl]benzaldehyde hydrochloride

登记号

• MDL号: MFCD19382255
• PubChem SID: 164332554
• PubChem CID: 53530845

理论计算性质

• Acid pKa: 15.467152
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.714393
• LogD (pH = 7.4): 1.7151448
• Log P: 1.7151543
• 摩尔折射率: 65.8293 cm^3
• 极化性: 23.991692 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): 1.459

产品相关信息

• 纯度: 95%