6-hydroxy-7-methyl-4-(piperidin-1-ylmethyl)-2H-chromen-2-one

• ChemBase ID: 206288
• Molecular Formular: C16H19NO3
• Molecular Mass: 273.32696
• Monoisotopic Mass: 273.13649347
• SMILES: c1(c2c(oc(=O)c1)cc(c(c2)O)C)CN1CCCCC1
• Canonical SMILES: O=c1cc(CN2CCCCC2)c2c(o1)cc(c(c2)O)C
• InChI: InChI=1S/C16H19NO3/c1-11-7-15-13(9-14(11)18)12(8-16(19)20-15)10-17-5-3-2-4-6-17/h7-9,18H,2-6,10H2,1H3
• InChIKey: BJKRQQMNNWVUGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hydroxy-7-methyl-4-(piperidin-1-ylmethyl)-2H-chromen-2-one
• IUPAC Traditional name: 6-hydroxy-7-methyl-4-(piperidin-1-ylmethyl)chromen-2-one

Database IDs

• PubChem SID: 164262198
• PubChem CID: 1807345

CALCULATED PROPERTIES

• Acid pKa: 9.71734
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.28531906
• LogD (pH = 7.4): 2.0158808
• Log P: 2.4666147
• Molar Refractivity: 78.4962 cm^3
• Polarizability: 29.911095 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