3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-[(2-fluorophenyl)methyl]piperidine

• ChemBase ID: 530964
• Molecular Formular: C21H21F2N3
• Molecular Mass: 353.4083464
• Monoisotopic Mass: 353.17035413
• SMILES: c1(c(c2ccc(cc2)F)cn[nH]1)C1CN(Cc2c(F)cccc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C21H21F2N3/c22-18-9-7-15(8-10-18)19-12-24-25-21(19)17-5-3-11-26(14-17)13-16-4-1-2-6-20(16)23/h1-2,4,6-10,12,17H,3,5,11,13-14H2,(H,24,25)
• InChIKey: LIEYDEQPOBLZMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 4
• H Acceptors: 2
• H Donor: 1
• Log P: 4.51
• LOG S: -5.4

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.445271
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.271548
• LogD (pH = 7.4): 2.9729831
• Log P: 4.306249
• Molar Refractivity: 100.4984 cm^3
• Polarizability: 38.7381 Å^3
• Polar Surface Area: 31.92 Å^2