5-nitro-2-[2-(pyridin-3-yl)piperidin-1-yl]benzaldehyde

• ChemBase ID: 218667
• Molecular Formular: C17H17N3O3
• Molecular Mass: 311.33518
• Monoisotopic Mass: 311.12699142
• SMILES: N1(c2c(cc([N+](=O)[O-])cc2)C=O)C(c2cnccc2)CCCC1
• Canonical SMILES: O=Cc1cc(ccc1N1CCCCC1c1cccnc1)[N+](=O)[O-]
• InChI: InChI=1S/C17H17N3O3/c21-12-14-10-15(20(22)23)6-7-17(14)19-9-2-1-5-16(19)13-4-3-8-18-11-13/h3-4,6-8,10-12,16H,1-2,5,9H2
• InChIKey: NGYAZMIBVPVMOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-2-[2-(pyridin-3-yl)piperidin-1-yl]benzaldehyde
• IUPAC Traditional name: 5-nitro-2-[2-(pyridin-3-yl)piperidin-1-yl]benzaldehyde

Database IDs

• PubChem SID: 164274577
• PubChem CID: 16408620

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.0820274
• LogD (pH = 7.4): 3.1497557
• Log P: 3.15071
• Molar Refractivity: 88.6632 cm^3
• Polarizability: 32.402588 Å^3
• Polar Surface Area: 79.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds