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

• ChemBase ID: 709393
• Molecular Formular: C21H26N2O3
• Molecular Mass: 354.44274
• Monoisotopic Mass: 354.1943427
• SMILES: C(=O)(C1CN(C2CCOCC2)CCC1)Nc1ccc(c2occc2)cc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCOCC1)Nc1ccc(cc1)c1ccco1
• InChI: InChI=1S/C21H26N2O3/c24-21(17-3-1-11-23(15-17)19-9-13-25-14-10-19)22-18-7-5-16(6-8-18)20-4-2-12-26-20/h2,4-8,12,17,19H,1,3,9-11,13-15H2,(H,22,24)
• InChIKey: SBMJDHLWBYBBLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.626823
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.91913474
• LogD (pH = 7.4): 0.12621133
• Log P: 2.5221477
• Molar Refractivity: 102.4959 cm^3
• Polarizability: 40.362656 Å^3
• Polar Surface Area: 54.71 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: 2.76
• LOG S: -4.03
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 4