N-[3-(furan-2-yl)propyl]-1-(oxan-4-yl)piperidine-3-carboxamide

• ChemBase ID: 572052
• Molecular Formular: C18H28N2O3
• Molecular Mass: 320.42652
• Monoisotopic Mass: 320.20999277
• SMILES: N1(CC(C(=O)NCCCc2occc2)CCC1)C1CCOCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCOCC1)NCCCc1ccco1
• InChI: InChI=1S/C18H28N2O3/c21-18(19-9-1-5-17-6-3-11-23-17)15-4-2-10-20(14-15)16-7-12-22-13-8-16/h3,6,11,15-16H,1-2,4-5,7-10,12-14H2,(H,19,21)
• InChIKey: NPPGLLYBSRNRIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(furan-2-yl)propyl]-1-(oxan-4-yl)piperidine-3-carboxamide
• IUPAC Traditional name: N-[3-(furan-2-yl)propyl]-1-(oxan-4-yl)piperidine-3-carboxamide
• Synonyms: N-[3-(2-furyl)propyl]-1-(tetrahydro-2H-pyran-4-yl)piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.504199
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.2990673
• LogD (pH = 7.4): -1.374623
• Log P: 1.1591493
• Molar Refractivity: 89.9239 cm^3
• Polarizability: 34.948524 Å^3
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.23
• LOG S: -4.29
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 6