3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-8-[(4-methylpiperidin-1-yl)methyl]-4H-chromen-4-one

• ChemBase ID: 198747
• Molecular Formular: C24H25NO5
• Molecular Mass: 407.459
• Monoisotopic Mass: 407.17327291
• SMILES: c1(c(=O)c2c(c(CN3CCC(CC3)C)c(cc2)O)oc1)c1cc2c(OCCO2)cc1
• Canonical SMILES: CC1CCN(CC1)Cc1c(O)ccc2c1occ(c2=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C24H25NO5/c1-15-6-8-25(9-7-15)13-18-20(26)4-3-17-23(27)19(14-30-24(17)18)16-2-5-21-22(12-16)29-11-10-28-21/h2-5,12,14-15,26H,6-11,13H2,1H3
• InChIKey: FKFOFVHUXHEKGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-8-[(4-methylpiperidin-1-yl)methyl]-4H-chromen-4-one
• IUPAC Traditional name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-8-[(4-methylpiperidin-1-yl)methyl]chromen-4-one

Database IDs

• PubChem SID: 164254657
• PubChem CID: 5435018

CALCULATED PROPERTIES

• Acid pKa: 4.974861
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.1816626
• LogD (pH = 7.4): 2.2769563
• Log P: 2.28397
• Molar Refractivity: 113.9118 cm^3
• Polarizability: 43.86494 Å^3
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds