N-{1-[1-(furan-3-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-3-phenoxypropanamide

• ChemBase ID: 844897
• Molecular Formular: C22H24N4O4
• Molecular Mass: 408.45036
• Monoisotopic Mass: 408.17975527
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2cocc2)CC1)NC(=O)CCOc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)c1cocc1)CCOc1ccccc1
• InChI: InChI=1S/C22H24N4O4/c27-21(10-15-30-19-4-2-1-3-5-19)24-20-6-11-23-26(20)18-7-12-25(13-8-18)22(28)17-9-14-29-16-17/h1-6,9,11,14,16,18H,7-8,10,12-13,15H2,(H,24,27)
• InChIKey: VJKPVWDSNUSIMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(furan-3-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-3-phenoxypropanamide
• IUPAC Traditional name: N-{2-[1-(furan-3-carbonyl)piperidin-4-yl]pyrazol-3-yl}-3-phenoxypropanamide
• Synonyms: N-{1-[1-(3-furoyl)-4-piperidinyl]-1H-pyrazol-5-yl}-3-phenoxypropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.469342
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7300695
• LogD (pH = 7.4): 1.7301427
• Log P: 1.730144
• Molar Refractivity: 122.6454 cm^3
• Polarizability: 41.945847 Å^3
• Polar Surface Area: 89.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.25
• LOG S: -5.64
• Polar Surface Area: 89.6 Å^2
• Rotatable Bonds: 7