4-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]benzaldehyde

• ChemBase ID: 312059
• Molecular Formular: C15H19NO3
• Molecular Mass: 261.31626
• Monoisotopic Mass: 261.13649347
• SMILES: N1(C(=O)COc2ccc(C=O)cc2)CCC(CC1)C
• Canonical SMILES: O=Cc1ccc(cc1)OCC(=O)N1CCC(CC1)C
• InChI: InChI=1S/C15H19NO3/c1-12-6-8-16(9-7-12)15(18)11-19-14-4-2-13(10-17)3-5-14/h2-5,10,12H,6-9,11H2,1H3
• InChIKey: DNTDYMHMPZKSMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]benzaldehyde
• IUPAC Traditional name: 4-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]benzaldehyde
• Synonyms: 4-[2-(4-methyl-1-piperidinyl)-2-oxoethoxy]benzaldehyde

Database IDs

• CAS Number: 915923-84-1
• MDL Number: MFCD08575660

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.783855
• LogD (pH = 7.4): 1.783855
• Log P: 1.783855
• Molar Refractivity: 73.496 cm^3
• Polarizability: 28.11339 Å^3
• Polar Surface Area: 46.61 Å^2