6-hydroxy-7-methyl-4-[(4-methylpiperidin-1-yl)methyl]-2H-chromen-2-one

• ChemBase ID: 204242
• Molecular Formular: C17H21NO3
• Molecular Mass: 287.35354
• Monoisotopic Mass: 287.15214354
• SMILES: c1(c2c(oc(=O)c1)cc(c(c2)O)C)CN1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)Cc1cc(=O)oc2c1cc(O)c(c2)C
• InChI: InChI=1S/C17H21NO3/c1-11-3-5-18(6-4-11)10-13-8-17(20)21-16-7-12(2)15(19)9-14(13)16/h7-9,11,19H,3-6,10H2,1-2H3
• InChIKey: LYMSKVZKKDMFLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260152
• PubChem CID: 1768227

CALCULATED PROPERTIES

• Acid pKa: 9.720789
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.39463395
• LogD (pH = 7.4): 2.156083
• Log P: 2.738915
• Molar Refractivity: 83.0448 cm^3
• Polarizability: 31.752243 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