1-(furan-2-ylmethyl)-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]piperidine-3-carboxamide

• ChemBase ID: 731903
• Molecular Formular: C21H23N3O3
• Molecular Mass: 365.42562
• Monoisotopic Mass: 365.17394161
• SMILES: c1(cc(no1)CNC(=O)C1CN(Cc2occc2)CCC1)c1ccccc1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)NCc1noc(c1)c1ccccc1
• InChI: InChI=1S/C21H23N3O3/c25-21(17-8-4-10-24(14-17)15-19-9-5-11-26-19)22-13-18-12-20(27-23-18)16-6-2-1-3-7-16/h1-3,5-7,9,11-12,17H,4,8,10,13-15H2,(H,22,25)
• InChIKey: CEWKPCOMBBNQSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-ylmethyl)-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-(furan-2-ylmethyl)-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]piperidine-3-carboxamide
• Synonyms: 1-(2-furylmethyl)-N-[(5-phenyl-3-isoxazolyl)methyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.680391
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5077579
• LogD (pH = 7.4): 1.2453638
• Log P: 2.3583577
• Molar Refractivity: 102.4845 cm^3
• Polarizability: 40.45593 Å^3
• Polar Surface Area: 71.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.8
• LOG S: -3.4
• Polar Surface Area: 71.51 Å^2
• Rotatable Bonds: 6