2-[4-(2-formylphenyl)piperazin-1-yl]benzaldehyde

• ChemBase ID: 86021
• Molecular Formular: C18H18N2O2
• Molecular Mass: 294.34772
• Monoisotopic Mass: 294.13682783
• SMILES: N1(c2c(cccc2)C=O)CCN(c2ccccc2C=O)CC1
• Canonical SMILES: O=Cc1ccccc1N1CCN(CC1)c1ccccc1C=O
• InChI: InChI=1S/C18H18N2O2/c21-13-15-5-1-3-7-17(15)19-9-11-20(12-10-19)18-8-4-2-6-16(18)14-22/h1-8,13-14H,9-12H2
• InChIKey: AGFKSKNIVHVUDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-formylphenyl)piperazin-1-yl]benzaldehyde
• IUPAC Traditional name: 2-[4-(2-formylphenyl)piperazin-1-yl]benzaldehyde
• Synonyms: 2-[4-(2-formylphenyl)piperazino]benzaldehyde

Database IDs

• MDL Number: MFCD00099861
• PubChem SID: 162073137
• PubChem CID: 2797156

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.244504
• LogD (pH = 7.4): 3.2445338
• Log P: 3.2445343
• Molar Refractivity: 90.2032 cm^3
• Polarizability: 32.62841 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true