5,7-dihydroxy-2-phenyl-6,8-bis(piperidin-1-ylmethyl)-4H-chromen-4-one

• ChemBase ID: 190826
• Molecular Formular: C27H32N2O4
• Molecular Mass: 448.55398
• Monoisotopic Mass: 448.23620751
• SMILES: c12c(c(c(c(c1O)CN1CCCCC1)O)CN1CCCCC1)oc(cc2=O)c1ccccc1
• Canonical SMILES: Oc1c(CN2CCCCC2)c(O)c2c(c1CN1CCCCC1)oc(cc2=O)c1ccccc1
• InChI: InChI=1S/C27H32N2O4/c30-22-16-23(19-10-4-1-5-11-19)33-27-21(18-29-14-8-3-9-15-29)25(31)20(26(32)24(22)27)17-28-12-6-2-7-13-28/h1,4-5,10-11,16,31-32H,2-3,6-9,12-15,17-18H2
• InChIKey: GALAIDVEZCNHGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dihydroxy-2-phenyl-6,8-bis(piperidin-1-ylmethyl)-4H-chromen-4-one
• IUPAC Traditional name: 5,7-dihydroxy-2-phenyl-6,8-bis(piperidin-1-ylmethyl)chromen-4-one

Database IDs

• PubChem SID: 164246736
• PubChem CID: 1278651

CALCULATED PROPERTIES

• Acid pKa: 4.3459954
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.2542195
• LogD (pH = 7.4): 2.7239892
• Log P: 2.7232118
• Molar Refractivity: 132.3024 cm^3
• Polarizability: 50.16409 Å^3
• Polar Surface Area: 73.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds