7-hydroxy-3-(2-methoxyphenyl)-8-(piperidin-1-ylmethyl)-4H-chromen-4-one

• ChemBase ID: 201364
• Molecular Formular: C22H23NO4
• Molecular Mass: 365.42232
• Monoisotopic Mass: 365.16270822
• SMILES: c1(c(=O)c2c(c(CN3CCCCC3)c(cc2)O)oc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1coc2c(c1=O)ccc(c2CN1CCCCC1)O
• InChI: InChI=1S/C22H23NO4/c1-26-20-8-4-3-7-15(20)18-14-27-22-16(21(18)25)9-10-19(24)17(22)13-23-11-5-2-6-12-23/h3-4,7-10,14,24H,2,5-6,11-13H2,1H3
• InChIKey: BGJFCGHBDZWWLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-3-(2-methoxyphenyl)-8-(piperidin-1-ylmethyl)-4H-chromen-4-one
• IUPAC Traditional name: 7-hydroxy-3-(2-methoxyphenyl)-8-(piperidin-1-ylmethyl)chromen-4-one

Database IDs

• PubChem SID: 164257274
• PubChem CID: 5438997

CALCULATED PROPERTIES

• Acid pKa: 5.3088393
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1407084
• LogD (pH = 7.4): 2.3000073
• Log P: 2.3251686
• Molar Refractivity: 104.869 cm^3
• Polarizability: 40.232098 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds