6-[(2-ethylpiperidin-1-yl)methyl]-5-hydroxy-4,7-dimethyl-2H-chromen-2-one

• ChemBase ID: 209741
• Molecular Formular: C19H25NO3
• Molecular Mass: 315.4067
• Monoisotopic Mass: 315.18344367
• SMILES: c12c(c(CN3C(CC)CCCC3)c(cc2oc(=O)cc1C)C)O
• Canonical SMILES: CCC1CCCCN1Cc1c(C)cc2c(c1O)c(C)cc(=O)o2
• InChI: InChI=1S/C19H25NO3/c1-4-14-7-5-6-8-20(14)11-15-12(2)9-16-18(19(15)22)13(3)10-17(21)23-16/h9-10,14,22H,4-8,11H2,1-3H3
• InChIKey: UEKOTCLFHBXMSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(2-ethylpiperidin-1-yl)methyl]-5-hydroxy-4,7-dimethyl-2H-chromen-2-one
• IUPAC Traditional name: 6-[(2-ethylpiperidin-1-yl)methyl]-5-hydroxy-4,7-dimethylchromen-2-one

Database IDs

• PubChem SID: 164265651
• PubChem CID: 6216769

CALCULATED PROPERTIES

• Acid pKa: 6.1844087
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.899082
• LogD (pH = 7.4): 2.6240547
• Log P: 2.6422198
• Molar Refractivity: 92.4802 cm^3
• Polarizability: 35.43421 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds