4-ethyl-7-hydroxy-8-(piperidin-1-ylmethyl)-2H-chromen-2-one

• ChemBase ID: 195382
• Molecular Formular: C17H21NO3
• Molecular Mass: 287.35354
• Monoisotopic Mass: 287.15214354
• SMILES: c12c(CN3CCCCC3)c(ccc1c(cc(=O)o2)CC)O
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2CN1CCCCC1)O
• InChI: InChI=1S/C17H21NO3/c1-2-12-10-16(20)21-17-13(12)6-7-15(19)14(17)11-18-8-4-3-5-9-18/h6-7,10,19H,2-5,8-9,11H2,1H3
• InChIKey: XGIFIDQTIRRDOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-7-hydroxy-8-(piperidin-1-ylmethyl)-2H-chromen-2-one
• IUPAC Traditional name: 4-ethyl-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-2-one

Database IDs

• PubChem SID: 164251292
• PubChem CID: 5417092

CALCULATED PROPERTIES

• Acid pKa: 6.612191
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.57973194
• LogD (pH = 7.4): 1.6184802
• Log P: 1.650783
• Molar Refractivity: 83.0972 cm^3
• Polarizability: 31.82511 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds