N-[3-(3-chlorophenyl)phenyl]-1-(furan-3-ylmethyl)piperidine-4-carboxamide

• ChemBase ID: 818651
• Molecular Formular: C23H23ClN2O2
• Molecular Mass: 394.89392
• Monoisotopic Mass: 394.14480567
• SMILES: C(=O)(Nc1cc(c2cc(Cl)ccc2)ccc1)C1CCN(Cc2cocc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1cocc1)Nc1cccc(c1)c1cccc(c1)Cl
• InChI: InChI=1S/C23H23ClN2O2/c24-21-5-1-3-19(13-21)20-4-2-6-22(14-20)25-23(27)18-7-10-26(11-8-18)15-17-9-12-28-16-17/h1-6,9,12-14,16,18H,7-8,10-11,15H2,(H,25,27)
• InChIKey: MDEYQNQARYTISJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(3-chlorophenyl)phenyl]-1-(furan-3-ylmethyl)piperidine-4-carboxamide
• IUPAC Traditional name: N-[3-(3-chlorophenyl)phenyl]-1-(furan-3-ylmethyl)piperidine-4-carboxamide
• Synonyms: N-(3'-chloro-3-biphenylyl)-1-(3-furylmethyl)-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.8863945
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.128202
• LogD (pH = 7.4): 3.9015062
• Log P: 4.8135705
• Molar Refractivity: 113.7143 cm^3
• Polarizability: 44.48418 Å^3
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.84
• LOG S: -5.15
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 5