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

• ChemBase ID: 211716
• Molecular Formular: C24H27NO5
• Molecular Mass: 409.47488
• Monoisotopic Mass: 409.18892297
• SMILES: c1(c(=O)oc2c(CN3CC(CCC3)C)c(ccc2c1)O)c1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1c1cc2ccc(c(c2oc1=O)CN1CCCC(C1)C)O
• InChI: InChI=1S/C24H27NO5/c1-15-5-4-10-25(13-15)14-20-21(26)9-6-16-11-19(24(27)30-23(16)20)18-8-7-17(28-2)12-22(18)29-3/h6-9,11-12,15,26H,4-5,10,13-14H2,1-3H3
• InChIKey: NTPUMNWZUGNZKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267626
• PubChem CID: 6217275

CALCULATED PROPERTIES

• Acid pKa: 6.5937567
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5414795
• LogD (pH = 7.4): 2.567346
• Log P: 2.6066096
• Molar Refractivity: 116.0643 cm^3
• Polarizability: 44.68016 Å^3
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds