7-benzyl-1,2,5,6,7,8-hexahydro-1,7-naphthyridin-2-one

• ChemBase ID: 294848
• Molecular Formular: C15H16N2O
• Molecular Mass: 240.30034
• Monoisotopic Mass: 240.12626314
• SMILES: O=c1[nH]c2c(CCN(Cc3ccccc3)C2)cc1
• Canonical SMILES: O=c1ccc2c([nH]1)CN(CC2)Cc1ccccc1
• InChI: InChI=1S/C15H16N2O/c18-15-7-6-13-8-9-17(11-14(13)16-15)10-12-4-2-1-3-5-12/h1-7H,8-11H2,(H,16,18)
• InChIKey: IAXZYZLBSPZMGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 869640-41-5
• MDL Number: MFCD11521573
• PubChem SID: 180680379
• PubChem CID: 57354951

CALCULATED PROPERTIES

• Acid pKa: 11.203939
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.47153768
• LogD (pH = 7.4): 1.0981976
• Log P: 1.3750727
• Molar Refractivity: 74.2979 cm^3
• Polarizability: 27.707106 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%