7-methoxy-4-[(4-methylpiperidin-1-yl)methyl]-2H-chromen-2-one

• ChemBase ID: 206245
• Molecular Formular: C17H21NO3
• Molecular Mass: 287.35354
• Monoisotopic Mass: 287.15214354
• SMILES: c1(c2c(oc(=O)c1)cc(cc2)OC)CN1CCC(CC1)C
• Canonical SMILES: COc1ccc2c(c1)oc(=O)cc2CN1CCC(CC1)C
• InChI: InChI=1S/C17H21NO3/c1-12-5-7-18(8-6-12)11-13-9-17(19)21-16-10-14(20-2)3-4-15(13)16/h3-4,9-10,12H,5-8,11H2,1-2H3
• InChIKey: RRWGWDIRCQMTMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-4-[(4-methylpiperidin-1-yl)methyl]-2H-chromen-2-one
• IUPAC Traditional name: 7-methoxy-4-[(4-methylpiperidin-1-yl)methyl]chromen-2-one

Database IDs

• PubChem SID: 164262155
• PubChem CID: 1807235

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.10779535
• LogD (pH = 7.4): 1.665785
• Log P: 2.4904435
• Molar Refractivity: 82.4859 cm^3
• Polarizability: 31.900646 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