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

• ChemBase ID: 693488
• Molecular Formular: C21H21F2N3
• Molecular Mass: 353.4083464
• Monoisotopic Mass: 353.17035413
• SMILES: c1(c([nH]nc1)C1CCN(Cc2ccc(F)cc2)CC1)c1cc(F)ccc1
• Canonical SMILES: Fc1ccc(cc1)CN1CCC(CC1)c1[nH]ncc1c1cccc(c1)F
• InChI: InChI=1S/C21H21F2N3/c22-18-6-4-15(5-7-18)14-26-10-8-16(9-11-26)21-20(13-24-25-21)17-2-1-3-19(23)12-17/h1-7,12-13,16H,8-11,14H2,(H,24,25)
• InChIKey: OVESRKOFGNHXSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.348535
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3574506
• LogD (pH = 7.4): 3.1016119
• Log P: 4.2646923
• Molar Refractivity: 100.5972 cm^3
• Polarizability: 38.741234 Å^3
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.36
• LOG S: -5.58
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 4