7-hydroxy-4-methyl-8-[(2-methylpiperidin-1-yl)methyl]-2H-chromen-2-one

• ChemBase ID: 189487
• Molecular Formular: C17H21NO3
• Molecular Mass: 287.35354
• Monoisotopic Mass: 287.15214354
• SMILES: c1(c2c(c(cc(=O)o2)C)ccc1O)CN1C(C)CCCC1
• Canonical SMILES: CC1CCCCN1Cc1c(O)ccc2c1oc(=O)cc2C
• InChI: InChI=1S/C17H21NO3/c1-11-9-16(20)21-17-13(11)6-7-15(19)14(17)10-18-8-4-3-5-12(18)2/h6-7,9,12,19H,3-5,8,10H2,1-2H3
• InChIKey: SHCNCWNJFICBJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-4-methyl-8-[(2-methylpiperidin-1-yl)methyl]-2H-chromen-2-one
• IUPAC Traditional name: 7-hydroxy-4-methyl-8-[(2-methylpiperidin-1-yl)methyl]chromen-2-one

Database IDs

• PubChem SID: 164245397
• PubChem CID: 5710510

CALCULATED PROPERTIES

• Acid pKa: 6.622349
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.52303916
• LogD (pH = 7.4): 1.5690966
• Log P: 1.6088324
• Molar Refractivity: 82.915 cm^3
• Polarizability: 31.82526 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds