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

• ChemBase ID: 231385
• Molecular Formular: C17H23NO4
• Molecular Mass: 305.36882
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]-3-methoxybenzaldehyde
• IUPAC Traditional name: 4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]-3-methoxybenzaldehyde
• Synonyms: 4-[2-(2,6-Dimethyl-piperidin-1-yl)-2-oxo-ethoxy]-3-methoxy-benzaldehyde

Database IDs

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

CALCULATED PROPERTIES

• Acid pKa: 16.52501
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1723146
• LogD (pH = 7.4): 2.1723146
• Log P: 2.1723146
• Molar Refractivity: 84.2482 cm^3
• Polarizability: 32.483627 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.593

Product Information

• Purity: 95%