3-(3,4-dimethoxyphenyl)-7-hydroxy-8-(piperidin-1-ylmethyl)-4H-chromen-4-one

• ChemBase ID: 199660
• Molecular Formular: C23H25NO5
• Molecular Mass: 395.4483
• Monoisotopic Mass: 395.17327291
• SMILES: c1(c(=O)c2c(c(CN3CCCCC3)c(cc2)O)oc1)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1coc2c(c1=O)ccc(c2CN1CCCCC1)O
• InChI: InChI=1S/C23H25NO5/c1-27-20-9-6-15(12-21(20)28-2)18-14-29-23-16(22(18)26)7-8-19(25)17(23)13-24-10-4-3-5-11-24/h6-9,12,14,25H,3-5,10-11,13H2,1-2H3
• InChIKey: PSAMQSVEDFSMQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dimethoxyphenyl)-7-hydroxy-8-(piperidin-1-ylmethyl)-4H-chromen-4-one
• IUPAC Traditional name: 3-(3,4-dimethoxyphenyl)-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-4-one

Database IDs

• PubChem SID: 164255570
• PubChem CID: 6239075

CALCULATED PROPERTIES

• Acid pKa: 5.3136706
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.981086
• LogD (pH = 7.4): 2.142297
• Log P: 2.1673615
• Molar Refractivity: 111.3322 cm^3
• Polarizability: 42.751488 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