7-hydroxy-3,4,8-trimethyl-6-[(4-methylpiperidin-1-yl)methyl]-2H-chromen-2-one

• ChemBase ID: 209716
• Molecular Formular: C19H25NO3
• Molecular Mass: 315.4067
• Monoisotopic Mass: 315.18344367
• SMILES: c12c(c(c(c(=O)o1)C)C)cc(c(c2C)O)CN1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)Cc1cc2c(c(c1O)C)oc(=O)c(c2C)C
• InChI: InChI=1S/C19H25NO3/c1-11-5-7-20(8-6-11)10-15-9-16-12(2)13(3)19(22)23-18(16)14(4)17(15)21/h9,11,21H,5-8,10H2,1-4H3
• InChIKey: SITNFQMQLXAIEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-3,4,8-trimethyl-6-[(4-methylpiperidin-1-yl)methyl]-2H-chromen-2-one
• IUPAC Traditional name: 7-hydroxy-3,4,8-trimethyl-6-[(4-methylpiperidin-1-yl)methyl]chromen-2-one

Database IDs

• PubChem SID: 164265626
• PubChem CID: 5578684

CALCULATED PROPERTIES

• Acid pKa: 7.053989
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.94496465
• LogD (pH = 7.4): 2.2506182
• Log P: 2.3590379
• Molar Refractivity: 92.4431 cm^3
• Polarizability: 35.43365 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