3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-(3-methylbenzoyl)piperidine

• ChemBase ID: 710705
• Molecular Formular: C22H22FN3O
• Molecular Mass: 363.4279832
• Monoisotopic Mass: 363.17469056
• SMILES: c1(c(c2ccc(cc2)F)cn[nH]1)C1CN(C(=O)c2cc(ccc2)C)CCC1
• Canonical SMILES: Fc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)C(=O)c1cccc(c1)C
• InChI: InChI=1S/C22H22FN3O/c1-15-4-2-5-17(12-15)22(27)26-11-3-6-18(14-26)21-20(13-24-25-21)16-7-9-19(23)10-8-16/h2,4-5,7-10,12-13,18H,3,6,11,14H2,1H3,(H,24,25)
• InChIKey: OWIIQMYQLHXUEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-(3-methylbenzoyl)piperidine
• IUPAC Traditional name: 3-[4-(4-fluorophenyl)-2H-pyrazol-3-yl]-1-(3-methylbenzoyl)piperidine
• Synonyms: 3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-(3-methylbenzoyl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.369981
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.033498
• LogD (pH = 7.4): 4.033563
• Log P: 4.033564
• Molar Refractivity: 105.6523 cm^3
• Polarizability: 40.401405 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.45
• LOG S: -4.8
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 3