5-hydroxy-3,4,7-trimethyl-6-(piperidin-1-ylmethyl)-2H-chromen-2-one

• ChemBase ID: 207969
• Molecular Formular: C18H23NO3
• Molecular Mass: 301.38012
• Monoisotopic Mass: 301.1677936
• SMILES: c12c(c(c(=O)oc2cc(c(c1O)CN1CCCCC1)C)C)C
• Canonical SMILES: Cc1cc2oc(=O)c(c(c2c(c1CN1CCCCC1)O)C)C
• InChI: InChI=1S/C18H23NO3/c1-11-9-15-16(12(2)13(3)18(21)22-15)17(20)14(11)10-19-7-5-4-6-8-19/h9,20H,4-8,10H2,1-3H3
• InChIKey: XBLZFNIQMSHTJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-3,4,7-trimethyl-6-(piperidin-1-ylmethyl)-2H-chromen-2-one
• IUPAC Traditional name: 5-hydroxy-3,4,7-trimethyl-6-(piperidin-1-ylmethyl)chromen-2-one

Database IDs

• PubChem SID: 164263879
• PubChem CID: 5577622

CALCULATED PROPERTIES

• Acid pKa: 6.5197053
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0952022
• LogD (pH = 7.4): 2.067939
• Log P: 2.1009307
• Molar Refractivity: 87.8945 cm^3
• Polarizability: 33.59172 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds