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

• ChemBase ID: 197276
• Molecular Formular: C30H38N2O5
• Molecular Mass: 506.63312
• Monoisotopic Mass: 506.27807233
• SMILES: c12c(c(c(c(c2O)CN2CC(CCC2)C)O)CN2CC(CCC2)C)occ(c1=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1coc2c(c1=O)c(O)c(c(c2CN1CCCC(C1)C)O)CN1CCCC(C1)C
• InChI: InChI=1S/C30H38N2O5/c1-19-6-4-12-31(14-19)16-23-27(33)24(17-32-13-5-7-20(2)15-32)30-26(28(23)34)29(35)25(18-37-30)21-8-10-22(36-3)11-9-21/h8-11,18-20,33-34H,4-7,12-17H2,1-3H3
• InChIKey: IYQRVYVIOCGQIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253186
• PubChem CID: 4640032

CALCULATED PROPERTIES

• Acid pKa: 3.7285068
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.7333521
• LogD (pH = 7.4): 3.2390096
• Log P: 3.3580139
• Molar Refractivity: 146.4778 cm^3
• Polarizability: 56.363995 Å^3
• Polar Surface Area: 82.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds