N-[4-(furan-2-yl)phenyl]-1-[3-(1H-pyrazol-4-yl)propanoyl]piperidine-3-carboxamide

• ChemBase ID: 564742
• Molecular Formular: C22H24N4O3
• Molecular Mass: 392.45096
• Monoisotopic Mass: 392.18484065
• SMILES: N1(C(=O)CCc2c[nH]nc2)CC(C(=O)Nc2ccc(c3occc3)cc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)CCc1c[nH]nc1)Nc1ccc(cc1)c1ccco1
• InChI: InChI=1S/C22H24N4O3/c27-21(10-5-16-13-23-24-14-16)26-11-1-3-18(15-26)22(28)25-19-8-6-17(7-9-19)20-4-2-12-29-20/h2,4,6-9,12-14,18H,1,3,5,10-11,15H2,(H,23,24)(H,25,28)
• InChIKey: AEGODRGGHLYYPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.544334
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3708055
• LogD (pH = 7.4): 2.3709462
• Log P: 2.3709483
• Molar Refractivity: 111.3019 cm^3
• Polarizability: 42.79206 Å^3
• Polar Surface Area: 91.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.23
• LOG S: -5.04
• Polar Surface Area: 91.23 Å^2
• Rotatable Bonds: 6