8-[(3,5-dimethylpiperidin-1-yl)methyl]-7-hydroxy-4-(2-oxo-2H-chromen-3-yl)-2H-chromen-2-one

• ChemBase ID: 208788
• Molecular Formular: C26H25NO5
• Molecular Mass: 431.4804
• Monoisotopic Mass: 431.17327291
• SMILES: c1(c2c(=O)oc3c(c2)cccc3)c2c(c(CN3CC(CC(C3)C)C)c(cc2)O)oc(=O)c1
• Canonical SMILES: CC1CN(CC(C1)C)Cc1c(O)ccc2c1oc(=O)cc2c1cc2ccccc2oc1=O
• InChI: InChI=1S/C26H25NO5/c1-15-9-16(2)13-27(12-15)14-21-22(28)8-7-18-19(11-24(29)32-25(18)21)20-10-17-5-3-4-6-23(17)31-26(20)30/h3-8,10-11,15-16,28H,9,12-14H2,1-2H3
• InChIKey: CGYBCGQMQSDUJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(3,5-dimethylpiperidin-1-yl)methyl]-7-hydroxy-4-(2-oxo-2H-chromen-3-yl)-2H-chromen-2-one
• IUPAC Traditional name: 8-[(3,5-dimethylpiperidin-1-yl)methyl]-7-hydroxy-4-(2-oxochromen-3-yl)chromen-2-one

Database IDs

• PubChem SID: 164264698
• PubChem CID: 6216652

CALCULATED PROPERTIES

• Acid pKa: 6.1053534
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0724714
• LogD (pH = 7.4): 2.7395697
• Log P: 2.753684
• Molar Refractivity: 122.3409 cm^3
• Polarizability: 46.788624 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds