6-benzyl-1,2,3,4,5,6,7,8-octahydro-1,6-naphthyridin-2-one

• ChemBase ID: 257122
• Molecular Formular: C15H18N2O
• Molecular Mass: 242.31622
• Monoisotopic Mass: 242.14191321
• SMILES: C12=C(CN(CC2)Cc2ccccc2)CCC(=O)N1
• Canonical SMILES: O=C1CCC2=C(N1)CCN(C2)Cc1ccccc1
• InChI: InChI=1S/C15H18N2O/c18-15-7-6-13-11-17(9-8-14(13)16-15)10-12-4-2-1-3-5-12/h1-5H,6-11H2,(H,16,18)
• InChIKey: SZWKETFREPZUDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-benzyl-1,2,3,4,5,6,7,8-octahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: 6-benzyl-1,3,4,5,7,8-hexahydro-1,6-naphthyridin-2-one
• Synonyms: 6-benzyl-3,4,5,6,7,8-hexahydro-1,6-naphthyridin-2(1H)-one

Database IDs

• MDL Number: MFCD09403131
• PubChem SID: 164313032
• PubChem CID: 16228926

CALCULATED PROPERTIES

• Acid pKa: 13.118543
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.0727324
• LogD (pH = 7.4): -0.34018973
• Log P: 0.8767144
• Molar Refractivity: 73.315 cm^3
• Polarizability: 27.944489 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166 - 168°C
• Hydrophobicity(logP): 1.588

Product Information

• Purity: 95%