N-[1-(furan-2-carbonyl)piperidin-3-yl]-2-(1H-pyrazol-1-yl)benzamide

• ChemBase ID: 791259
• Molecular Formular: C20H20N4O3
• Molecular Mass: 364.3978
• Monoisotopic Mass: 364.15354052
• SMILES: c1(C(=O)NC2CN(C(=O)c3occc3)CCC2)c(n2nccc2)cccc1
• Canonical SMILES: O=C(c1ccco1)N1CCCC(C1)NC(=O)c1ccccc1n1cccn1
• InChI: InChI=1S/C20H20N4O3/c25-19(16-7-1-2-8-17(16)24-12-5-10-21-24)22-15-6-3-11-23(14-15)20(26)18-9-4-13-27-18/h1-2,4-5,7-10,12-13,15H,3,6,11,14H2,(H,22,25)
• InChIKey: KHTRUAYOAPSJKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(furan-2-carbonyl)piperidin-3-yl]-2-(1H-pyrazol-1-yl)benzamide
• IUPAC Traditional name: N-[1-(furan-2-carbonyl)piperidin-3-yl]-2-(pyrazol-1-yl)benzamide
• Synonyms: N-[1-(2-furoyl)piperidin-3-yl]-2-(1H-pyrazol-1-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.202672
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7588488
• LogD (pH = 7.4): 1.7589045
• Log P: 1.7589052
• Molar Refractivity: 100.9577 cm^3
• Polarizability: 38.03549 Å^3
• Polar Surface Area: 80.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.9
• LOG S: -3.48
• Polar Surface Area: 80.37 Å^2
• Rotatable Bonds: 4