N-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}-2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carboxamide

• ChemBase ID: 866175
• Molecular Formular: C19H26N2O4
• Molecular Mass: 346.42074
• Monoisotopic Mass: 346.18925732
• SMILES: C1(=CC(=O)CC(O1)(C)C)C(=O)NCC1CN(Cc2occc2)CCC1
• Canonical SMILES: O=C1C=C(OC(C1)(C)C)C(=O)NCC1CCCN(C1)Cc1ccco1
• InChI: InChI=1S/C19H26N2O4/c1-19(2)10-15(22)9-17(25-19)18(23)20-11-14-5-3-7-21(12-14)13-16-6-4-8-24-16/h4,6,8-9,14H,3,5,7,10-13H2,1-2H3,(H,20,23)
• InChIKey: XRLYYOLMDGPIGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}-2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carboxamide
• IUPAC Traditional name: N-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}-6,6-dimethyl-4-oxo-5H-pyran-2-carboxamide
• Synonyms: N-{[1-(2-furylmethyl)piperidin-3-yl]methyl}-2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 0.92
• LOG S: -2.51
• Polar Surface Area: 71.78 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 1

JChem

• Molar Refractivity: 95.9667 cm^3
• Polarizability: 36.63464 Å^3
• Polar Surface Area: 71.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.636766
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9201979
• LogD (pH = 7.4): 0.7814209
• Log P: 1.2487912