3-(2-fluorophenoxymethyl)-1-[4-(1H-pyrazol-3-yl)benzoyl]piperidine

• ChemBase ID: 529722
• Molecular Formular: C22H22FN3O2
• Molecular Mass: 379.4273832
• Monoisotopic Mass: 379.16960518
• SMILES: N1(C(=O)c2ccc(c3n[nH]cc3)cc2)CC(COc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(c1ccc(cc1)c1cc[nH]n1)N1CCCC(C1)COc1ccccc1F
• InChI: InChI=1S/C22H22FN3O2/c23-19-5-1-2-6-21(19)28-15-16-4-3-13-26(14-16)22(27)18-9-7-17(8-10-18)20-11-12-24-25-20/h1-2,5-12,16H,3-4,13-15H2,(H,24,25)
• InChIKey: KLVJRXCTNWKROI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-fluorophenoxymethyl)-1-[4-(1H-pyrazol-3-yl)benzoyl]piperidine
• IUPAC Traditional name: 3-(2-fluorophenoxymethyl)-1-[4-(1H-pyrazol-3-yl)benzoyl]piperidine
• Synonyms: 3-[(2-fluorophenoxy)methyl]-1-[4-(1H-pyrazol-3-yl)benzoyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.759277
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9054198
• LogD (pH = 7.4): 3.9055667
• Log P: 3.9055686
• Molar Refractivity: 106.3012 cm^3
• Polarizability: 41.155357 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.87
• LOG S: -4.42
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 5