7-hydroxy-3-phenyl-8-(piperidin-1-ylmethyl)-4H-chromen-4-one

• ChemBase ID: 201506
• Molecular Formular: C21H21NO3
• Molecular Mass: 335.39634
• Monoisotopic Mass: 335.15214354
• SMILES: c1(c(=O)c2c(c(CN3CCCCC3)c(cc2)O)oc1)c1ccccc1
• Canonical SMILES: Oc1ccc2c(c1CN1CCCCC1)occ(c2=O)c1ccccc1
• InChI: InChI=1S/C21H21NO3/c23-19-10-9-16-20(24)18(15-7-3-1-4-8-15)14-25-21(16)17(19)13-22-11-5-2-6-12-22/h1,3-4,7-10,14,23H,2,5-6,11-13H2
• InChIKey: WRKNCGBLJWHTCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-3-phenyl-8-(piperidin-1-ylmethyl)-4H-chromen-4-one
• IUPAC Traditional name: 7-hydroxy-3-phenyl-8-(piperidin-1-ylmethyl)chromen-4-one

Database IDs

• PubChem SID: 164257416
• PubChem CID: 5361812

CALCULATED PROPERTIES

• Acid pKa: 5.313893
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2963386
• LogD (pH = 7.4): 2.457638
• Log P: 2.482698
• Molar Refractivity: 98.4058 cm^3
• Polarizability: 37.71863 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