6-hydroxy-4-[(4-methylpiperidin-1-yl)methyl]-7-phenyl-2H-chromen-2-one

• ChemBase ID: 206995
• Molecular Formular: C22H23NO3
• Molecular Mass: 349.42292
• Monoisotopic Mass: 349.1677936
• SMILES: c1(c2c(oc(=O)c1)cc(c(c2)O)c1ccccc1)CN1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)Cc1cc(=O)oc2c1cc(O)c(c2)c1ccccc1
• InChI: InChI=1S/C22H23NO3/c1-15-7-9-23(10-8-15)14-17-11-22(25)26-21-13-18(20(24)12-19(17)21)16-5-3-2-4-6-16/h2-6,11-13,15,24H,7-10,14H2,1H3
• InChIKey: NWVXZCNZCSPGAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hydroxy-4-[(4-methylpiperidin-1-yl)methyl]-7-phenyl-2H-chromen-2-one
• IUPAC Traditional name: 6-hydroxy-4-[(4-methylpiperidin-1-yl)methyl]-7-phenylchromen-2-one

Database IDs

• PubChem SID: 164262905
• PubChem CID: 1777742

CALCULATED PROPERTIES

• Acid pKa: 9.117962
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4882784
• LogD (pH = 7.4): 3.2465477
• Log P: 3.6810918
• Molar Refractivity: 103.1398 cm^3
• Polarizability: 40.973003 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds