8-[(2-ethylpiperidin-1-yl)methyl]-7-hydroxy-3-phenyl-4H-chromen-4-one

• ChemBase ID: 189606
• Molecular Formular: C23H25NO3
• Molecular Mass: 363.4495
• Monoisotopic Mass: 363.18344367
• SMILES: c1(c2c(c(=O)c(co2)c2ccccc2)ccc1O)CN1C(CC)CCCC1
• Canonical SMILES: CCC1CCCCN1Cc1c(O)ccc2c1occ(c2=O)c1ccccc1
• InChI: InChI=1S/C23H25NO3/c1-2-17-10-6-7-13-24(17)14-19-21(25)12-11-18-22(26)20(15-27-23(18)19)16-8-4-3-5-9-16/h3-5,8-9,11-12,15,17,25H,2,6-7,10,13-14H2,1H3
• InChIKey: CKOMMXJXPJPPKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(2-ethylpiperidin-1-yl)methyl]-7-hydroxy-3-phenyl-4H-chromen-4-one
• IUPAC Traditional name: 8-[(2-ethylpiperidin-1-yl)methyl]-7-hydroxy-3-phenylchromen-4-one

Database IDs

• PubChem SID: 164245516
• PubChem CID: 5345060

CALCULATED PROPERTIES

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 4.9544525
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3207738
• LogD (pH = 7.4): 3.420517
• Log P: 3.422256
• Molar Refractivity: 107.3486 cm^3
• Polarizability: 41.406742 Å^3
• Polar Surface Area: 49.77 Å^2

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds