N-[4-(furan-2-yl)phenyl]-1-(oxane-4-carbonyl)piperidine-3-carboxamide

• ChemBase ID: 348739
• Molecular Formular: C22H26N2O4
• Molecular Mass: 382.45284
• Monoisotopic Mass: 382.18925732
• SMILES: N1(C(=O)C2CCOCC2)CC(C(=O)Nc2ccc(c3occc3)cc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)C1CCOCC1)Nc1ccc(cc1)c1ccco1
• InChI: InChI=1S/C22H26N2O4/c25-21(23-19-7-5-16(6-8-19)20-4-2-12-28-20)18-3-1-11-24(15-18)22(26)17-9-13-27-14-10-17/h2,4-8,12,17-18H,1,3,9-11,13-15H2,(H,23,25)
• InChIKey: ZYUSYSXZRURRDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(furan-2-yl)phenyl]-1-(oxane-4-carbonyl)piperidine-3-carboxamide
• IUPAC Traditional name: N-[4-(furan-2-yl)phenyl]-1-(oxane-4-carbonyl)piperidine-3-carboxamide
• Synonyms: N-[4-(2-furyl)phenyl]-1-(tetrahydro-2H-pyran-4-ylcarbonyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.626054
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2088609
• LogD (pH = 7.4): 2.2088614
• Log P: 2.2088616
• Molar Refractivity: 107.0423 cm^3
• Polarizability: 41.879204 Å^3
• Polar Surface Area: 71.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.9
• LOG S: -4.47
• Polar Surface Area: 71.78 Å^2
• Rotatable Bonds: 4