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

• ChemBase ID: 339292
• Molecular Formular: C23H21ClN2O3
• Molecular Mass: 408.87744
• Monoisotopic Mass: 408.12407022
• SMILES: C(=O)(c1cocc1)N1CCC(C(=O)Nc2cc(c3cc(Cl)ccc3)ccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)c1cocc1)Nc1cccc(c1)c1cccc(c1)Cl
• InChI: InChI=1S/C23H21ClN2O3/c24-20-5-1-3-17(13-20)18-4-2-6-21(14-18)25-22(27)16-7-10-26(11-8-16)23(28)19-9-12-29-15-19/h1-6,9,12-16H,7-8,10-11H2,(H,25,27)
• InChIKey: BNBLIHOKRIKKEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.886373
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.1701665
• LogD (pH = 7.4): 4.170166
• Log P: 4.1701665
• Molar Refractivity: 114.0434 cm^3
• Polarizability: 43.94329 Å^3
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.47
• LOG S: -6.27
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 4