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

• ChemBase ID: 584031
• Molecular Formular: C26H24N4O3
• Molecular Mass: 440.49376
• Monoisotopic Mass: 440.18484065
• SMILES: C(=O)(c1c(n2nccc2)cccc1)N1CC(C(=O)Nc2ccc(c3occc3)cc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)c1ccccc1n1cccn1)Nc1ccc(cc1)c1ccco1
• InChI: InChI=1S/C26H24N4O3/c31-25(28-21-12-10-19(11-13-21)24-9-4-17-33-24)20-6-3-15-29(18-20)26(32)22-7-1-2-8-23(22)30-16-5-14-27-30/h1-2,4-5,7-14,16-17,20H,3,6,15,18H2,(H,28,31)
• InChIKey: QZAJDCSSCLHUIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.626046
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7277925
• LogD (pH = 7.4): 3.7278478
• Log P: 3.7278488
• Molar Refractivity: 127.3238 cm^3
• Polarizability: 49.173965 Å^3
• Polar Surface Area: 80.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.44
• LOG S: -6.84
• Polar Surface Area: 80.37 Å^2
• Rotatable Bonds: 5