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

• ChemBase ID: 197672
• Molecular Formular: C22H23NO4
• Molecular Mass: 365.42232
• Monoisotopic Mass: 365.16270822
• SMILES: c12c(CN3CCCCC3)c(ccc1c(cc(=O)o2)c1ccc(cc1)OC)O
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2CN1CCCCC1)O
• InChI: InChI=1S/C22H23NO4/c1-26-16-7-5-15(6-8-16)18-13-21(25)27-22-17(18)9-10-20(24)19(22)14-23-11-3-2-4-12-23/h5-10,13,24H,2-4,11-12,14H2,1H3
• InChIKey: RMRBTWYNWRFBIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253582
• PubChem CID: 5554784

CALCULATED PROPERTIES

• Acid pKa: 6.544866
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1659226
• LogD (pH = 7.4): 2.15597
• Log P: 2.1817932
• Molar Refractivity: 114.2301 cm^3
• Polarizability: 40.24462 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