4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]-3-methoxybenzaldehyde

• ChemBase编号: 231385
• 分子式: C17H23NO4
• 平均质量: 305.36882
• 单一同位素质量: 305.16270822
• SMILES: N1(C(=O)COc2c(cc(C=O)cc2)OC)C(CCCC1C)C
• Canonical SMILES: COc1cc(C=O)ccc1OCC(=O)N1C(C)CCCC1C
• InChI: InChI=1S/C17H23NO4/c1-12-5-4-6-13(2)18(12)17(20)11-22-15-8-7-14(10-19)9-16(15)21-3/h7-10,12-13H,4-6,11H2,1-3H3
• InChIKey: USQRXJNEDRBRPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]-3-methoxybenzaldehyde
• IUPAC传统名: 4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]-3-methoxybenzaldehyde
• 别名: 4-[2-(2,6-Dimethyl-piperidin-1-yl)-2-oxo-ethoxy]-3-methoxy-benzaldehyde

登记号

• MDL号: MFCD03968035
• PubChem SID: 164287295
• PubChem CID: 3715202

理论计算性质

• Acid pKa: 16.52501
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1723146
• LogD (pH = 7.4): 2.1723146
• Log P: 2.1723146
• 摩尔折射率: 84.2482 cm^3
• 极化性: 32.483627 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.593

产品相关信息

• 纯度: 95%