7-(piperidin-4-ylmethoxy)-2H-chromen-2-one hydrochloride

• ChemBase ID: 20807
• Molecular Formular: C15H18ClNO3
• Molecular Mass: 295.76132
• Monoisotopic Mass: 295.09752112
• SMILES: N1CCC(CC1)COc1ccc2c(c1)oc(=O)cc2.Cl
• Canonical SMILES: O=c1ccc2c(o1)cc(cc2)OCC1CCNCC1.Cl
• InChI: InChI=1S/C15H17NO3.ClH/c17-15-4-2-12-1-3-13(9-14(12)19-15)18-10-11-5-7-16-8-6-11;/h1-4,9,11,16H,5-8,10H2;1H
• InChIKey: PKBKOJAMLNVAJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(piperidin-4-ylmethoxy)-2H-chromen-2-one hydrochloride
• IUPAC Traditional name: 7-(piperidin-4-ylmethoxy)chromen-2-one hydrochloride
• Synonyms: 7-(4-Piperidinylmethoxy)-2H-chromen-2-one hydrochloride

Database IDs

• MDL Number: MFCD09997062
• PubChem SID: 160984114
• PubChem CID: 46735641

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5013735
• LogD (pH = 7.4): -1.0406028
• Log P: 1.7300473
• Molar Refractivity: 72.9862 cm^3
• Polarizability: 28.219608 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false