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

• ChemBase ID: 205650
• Molecular Formular: C16H19NO3
• Molecular Mass: 273.32696
• Monoisotopic Mass: 273.13649347
• SMILES: c1(c2c(oc(=O)c1)cc(cc2)OC)CN1CCCCC1
• Canonical SMILES: COc1ccc2c(c1)oc(=O)cc2CN1CCCCC1
• InChI: InChI=1S/C16H19NO3/c1-19-13-5-6-14-12(9-16(18)20-15(14)10-13)11-17-7-3-2-4-8-17/h5-6,9-10H,2-4,7-8,11H2,1H3
• InChIKey: MVEBUQZAMDFAAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261560
• PubChem CID: 1774445

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.23059404
• LogD (pH = 7.4): 1.5293996
• Log P: 2.2034245
• Molar Refractivity: 77.9373 cm^3
• Polarizability: 30.059032 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds