6,8-dimethyl-4-(piperidin-1-ylmethyl)-2H-chromen-2-one

• ChemBase ID: 205811
• Molecular Formular: C17H21NO2
• Molecular Mass: 271.35414
• Monoisotopic Mass: 271.15722892
• SMILES: c1(c2c(oc(=O)c1)c(cc(c2)C)C)CN1CCCCC1
• Canonical SMILES: Cc1cc(C)c2c(c1)c(CN1CCCCC1)cc(=O)o2
• InChI: InChI=1S/C17H21NO2/c1-12-8-13(2)17-15(9-12)14(10-16(19)20-17)11-18-6-4-3-5-7-18/h8-10H,3-7,11H2,1-2H3
• InChIKey: XHNPNIGLSMAPQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,8-dimethyl-4-(piperidin-1-ylmethyl)-2H-chromen-2-one
• IUPAC Traditional name: 6,8-dimethyl-4-(piperidin-1-ylmethyl)chromen-2-one

Database IDs

• PubChem SID: 164261721
• PubChem CID: 1774973

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.8825354
• LogD (pH = 7.4): 2.6506097
• Log P: 3.3879385
• Molar Refractivity: 81.5565 cm^3
• Polarizability: 31.077997 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