3-fluoro-N-[1-(1-{[3-(furan-2-yl)phenyl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]benzamide

• ChemBase ID: 332458
• Molecular Formular: C26H25FN4O2
• Molecular Mass: 444.5007032
• Monoisotopic Mass: 444.19615428
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(c3occc3)ccc2)CC1)NC(=O)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C(=O)Nc1ccnn1C1CCN(CC1)Cc1cccc(c1)c1ccco1
• InChI: InChI=1S/C26H25FN4O2/c27-22-7-2-6-21(17-22)26(32)29-25-9-12-28-31(25)23-10-13-30(14-11-23)18-19-4-1-5-20(16-19)24-8-3-15-33-24/h1-9,12,15-17,23H,10-11,13-14,18H2,(H,29,32)
• InChIKey: NIYWPTURUUSOKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-N-[1-(1-{[3-(furan-2-yl)phenyl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]benzamide
• IUPAC Traditional name: 3-fluoro-N-[2-(1-{[3-(furan-2-yl)phenyl]methyl}piperidin-4-yl)pyrazol-3-yl]benzamide
• Synonyms: 3-fluoro-N-(1-{1-[3-(2-furyl)benzyl]-4-piperidinyl}-1H-pyrazol-5-yl)benzamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 2.9927776
• Log P: 4.183735
• Molar Refractivity: 137.5554 cm^3
• Polarizability: 48.566666 Å^3
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.071185
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2544165

供应商提供(Chembridge)

• Log P: 4.46
• LOG S: -6.69
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 1