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

• ChemBase ID: 115927
• Molecular Formular: C16H19NO3
• Molecular Mass: 273.32696
• Monoisotopic Mass: 273.13649347
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC1CCNCC1)C
• Canonical SMILES: O=c1cc(C)c2c(o1)cc(cc2)OCC1CCNCC1
• InChI: InChI=1S/C16H19NO3/c1-11-8-16(18)20-15-9-13(2-3-14(11)15)19-10-12-4-6-17-7-5-12/h2-3,8-9,12,17H,4-7,10H2,1H3
• InChIKey: FSCCUOZAEKUUSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162107012
• PubChem CID: 52903616

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.201979
• LogD (pH = 7.4): -0.7412082
• Log P: 2.0294418
• Molar Refractivity: 77.2682 cm^3
• Polarizability: 30.059767 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.64

Product Information

• Purity: 95%
• Salt Data: HCl