1-[(4-fluorophenyl)methyl]-N-[3-(1H-pyrazol-5-yl)phenyl]piperidine-4-carboxamide

• ChemBase ID: 556777
• Molecular Formular: C22H23FN4O
• Molecular Mass: 378.4426232
• Monoisotopic Mass: 378.1855896
• SMILES: C(=O)(Nc1cc(c2[nH]ncc2)ccc1)C1CCN(Cc2ccc(F)cc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1ccc(cc1)F)Nc1cccc(c1)c1ccn[nH]1
• InChI: InChI=1S/C22H23FN4O/c23-19-6-4-16(5-7-19)15-27-12-9-17(10-13-27)22(28)25-20-3-1-2-18(14-20)21-8-11-24-26-21/h1-8,11,14,17H,9-10,12-13,15H2,(H,24,26)(H,25,28)
• InChIKey: SCCWQAPQKLCKJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-fluorophenyl)methyl]-N-[3-(1H-pyrazol-5-yl)phenyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-[(4-fluorophenyl)methyl]-N-[3-(2H-pyrazol-3-yl)phenyl]piperidine-4-carboxamide
• Synonyms: 1-(4-fluorobenzyl)-N-[3-(1H-pyrazol-5-yl)phenyl]-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.934223
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8109027
• LogD (pH = 7.4): 2.5851228
• Log P: 3.4361675
• Molar Refractivity: 110.1774 cm^3
• Polarizability: 42.204346 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.5
• LOG S: -5.05
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5