2-[4-(2-methoxyphenyl)piperidin-1-yl]-5-nitrobenzaldehyde

• ChemBase ID: 84736
• Molecular Formular: C19H20N2O4
• Molecular Mass: 340.3731
• Monoisotopic Mass: 340.14230713
• SMILES: [N+](=O)(c1ccc(c(c1)C=O)N1CCC(c2ccccc2OC)CC1)[O-]
• Canonical SMILES: O=Cc1cc(ccc1N1CCC(CC1)c1ccccc1OC)[N+](=O)[O-]
• InChI: InChI=1S/C19H20N2O4/c1-25-19-5-3-2-4-17(19)14-8-10-20(11-9-14)18-7-6-16(21(23)24)12-15(18)13-22/h2-7,12-14H,8-11H2,1H3
• InChIKey: TXTKGNOXCFAQCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-methoxyphenyl)piperidin-1-yl]-5-nitrobenzaldehyde
• IUPAC Traditional name: 2-[4-(2-methoxyphenyl)piperidin-1-yl]-5-nitrobenzaldehyde
• Synonyms: 2-[4-(2-methoxyphenyl)piperidino]-5-nitrobenzaldehyde

Database IDs

• MDL Number: MFCD01314137
• PubChem SID: 162071852
• PubChem CID: 2794887

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.847294
• LogD (pH = 7.4): 3.847294
• Log P: 3.847294
• Molar Refractivity: 97.6441 cm^3
• Polarizability: 35.744194 Å^3
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true