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

• ChemBase ID: 192249
• Molecular Formular: C22H23NO3
• Molecular Mass: 349.42292
• Monoisotopic Mass: 349.1677936
• SMILES: c1(c2c(c(=O)c(co2)c2ccccc2)ccc1O)CN1C(C)CCCC1
• Canonical SMILES: CC1CCCCN1Cc1c(O)ccc2c1occ(c2=O)c1ccccc1
• InChI: InChI=1S/C22H23NO3/c1-15-7-5-6-12-23(15)13-18-20(24)11-10-17-21(25)19(14-26-22(17)18)16-8-3-2-4-9-16/h2-4,8-11,14-15,24H,5-7,12-13H2,1H3
• InChIKey: ZTCLWGZTANQKDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248159
• PubChem CID: 5710943

CALCULATED PROPERTIES

• Acid pKa: 4.9534154
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.801899
• LogD (pH = 7.4): 2.8944445
• Log P: 2.900394
• Molar Refractivity: 102.8246 cm^3
• Polarizability: 39.562557 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