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

• ChemBase ID: 205225
• Molecular Formular: C16H19NO2
• Molecular Mass: 257.32756
• Monoisotopic Mass: 257.14157885
• SMILES: c1(c2c(oc(=O)c1)cc(cc2)C)CN1CCCCC1
• Canonical SMILES: Cc1ccc2c(c1)oc(=O)cc2CN1CCCCC1
• InChI: InChI=1S/C16H19NO2/c1-12-5-6-14-13(10-16(18)19-15(14)9-12)11-17-7-3-2-4-8-17/h5-6,9-10H,2-4,7-8,11H2,1H3
• InChIKey: BBUNTGYDSHWDJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261135
• PubChem CID: 1772335

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.27443936
• LogD (pH = 7.4): 2.0480697
• Log P: 2.8745172
• Molar Refractivity: 76.5153 cm^3
• Polarizability: 29.311453 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds