7-hydroxy-3,4-dimethyl-8-(piperidin-1-ylmethyl)-2H-chromen-2-one

• ChemBase ID: 197509
• Molecular Formular: C17H21NO3
• Molecular Mass: 287.35354
• Monoisotopic Mass: 287.15214354
• SMILES: c12oc(=O)c(c(c2ccc(c1CN1CCCCC1)O)C)C
• Canonical SMILES: Oc1ccc2c(c1CN1CCCCC1)oc(=O)c(c2C)C
• InChI: InChI=1S/C17H21NO3/c1-11-12(2)17(20)21-16-13(11)6-7-15(19)14(16)10-18-8-4-3-5-9-18/h6-7,19H,3-5,8-10H2,1-2H3
• InChIKey: ZFVDYIGBFVBESG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-3,4-dimethyl-8-(piperidin-1-ylmethyl)-2H-chromen-2-one
• IUPAC Traditional name: 7-hydroxy-3,4-dimethyl-8-(piperidin-1-ylmethyl)chromen-2-one

Database IDs

• PubChem SID: 164253419
• PubChem CID: 5417109

CALCULATED PROPERTIES

• Acid pKa: 6.6016064
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5393411
• LogD (pH = 7.4): 1.5705011
• Log P: 1.6017
• Molar Refractivity: 82.8533 cm^3
• Polarizability: 31.82499 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