1-{1-[(5-methoxy-4-oxo-4H-pyran-2-yl)methyl]piperidin-4-yl}pyrrolidin-2-one

• ChemBase ID: 698159
• Molecular Formular: C16H22N2O4
• Molecular Mass: 306.35688
• Monoisotopic Mass: 306.15795719
• SMILES: N1(C(=O)CCC1)C1CCN(Cc2cc(=O)c(co2)OC)CC1
• Canonical SMILES: COc1coc(cc1=O)CN1CCC(CC1)N1CCCC1=O
• InChI: InChI=1S/C16H22N2O4/c1-21-15-11-22-13(9-14(15)19)10-17-7-4-12(5-8-17)18-6-2-3-16(18)20/h9,11-12H,2-8,10H2,1H3
• InChIKey: BXZJARKEYAMQMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(5-methoxy-4-oxo-4H-pyran-2-yl)methyl]piperidin-4-yl}pyrrolidin-2-one
• IUPAC Traditional name: 1-{1-[(5-methoxy-4-oxopyran-2-yl)methyl]piperidin-4-yl}pyrrolidin-2-one
• Synonyms: 1-{1-[(5-methoxy-4-oxo-4H-pyran-2-yl)methyl]piperidin-4-yl}pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• Polarizability: 31.75568 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.2502203
• LogD (pH = 7.4): -0.25118187
• Log P: -0.1982047
• Molar Refractivity: 84.3613 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 62.99 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 0
• Log P: 0.22
• LOG S: -2.93