6,8-bis[(3,3-dimethylpiperidin-1-yl)methyl]-5,7-dihydroxy-2-phenyl-4H-chromen-4-one

• ChemBase ID: 191179
• Molecular Formular: C31H40N2O4
• Molecular Mass: 504.6603
• Monoisotopic Mass: 504.29880777
• SMILES: c12c(c(c(c(c1O)CN1CC(CCC1)(C)C)O)CN1CC(CCC1)(C)C)oc(cc2=O)c1ccccc1
• Canonical SMILES: Oc1c(CN2CCCC(C2)(C)C)c(O)c2c(c1CN1CCCC(C1)(C)C)oc(cc2=O)c1ccccc1
• InChI: InChI=1S/C31H40N2O4/c1-30(2)12-8-14-32(19-30)17-22-27(35)23(18-33-15-9-13-31(3,4)20-33)29-26(28(22)36)24(34)16-25(37-29)21-10-6-5-7-11-21/h5-7,10-11,16,35-36H,8-9,12-15,17-20H2,1-4H3
• InChIKey: AWRCCSMODSEXOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,8-bis[(3,3-dimethylpiperidin-1-yl)methyl]-5,7-dihydroxy-2-phenyl-4H-chromen-4-one
• IUPAC Traditional name: 6,8-bis[(3,3-dimethylpiperidin-1-yl)methyl]-5,7-dihydroxy-2-phenylchromen-4-one

Database IDs

• PubChem SID: 164247089
• PubChem CID: 3570113

CALCULATED PROPERTIES

• Acid pKa: 3.7609148
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.388588
• LogD (pH = 7.4): 3.9010665
• Log P: 4.0005608
• Molar Refractivity: 150.0418 cm^3
• Polarizability: 57.536907 Å^3
• Polar Surface Area: 73.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds