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

• ChemBase ID: 357712
• Molecular Formular: C21H21ClFN3
• Molecular Mass: 369.8629432
• Monoisotopic Mass: 369.14080359
• SMILES: c1(c([nH]nc1)C1CCN(Cc2c(Cl)cccc2)CC1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1cn[nH]c1C1CCN(CC1)Cc1ccccc1Cl
• InChI: InChI=1S/C21H21ClFN3/c22-20-7-2-1-4-17(20)14-26-10-8-15(9-11-26)21-19(13-24-25-21)16-5-3-6-18(23)12-16/h1-7,12-13,15H,8-11,14H2,(H,24,25)
• InChIKey: XTYMQPAUJPQKOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-chlorophenyl)methyl]-4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidine
• IUPAC Traditional name: 1-[(2-chlorophenyl)methyl]-4-[4-(3-fluorophenyl)-2H-pyrazol-3-yl]piperidine
• Synonyms: 1-(2-chlorobenzyl)-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): 1.968811
• LogD (pH = 7.4): 3.737659
• Log P: 4.726035
• Molar Refractivity: 105.1856 cm^3
• Polarizability: 40.961372 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: 4.93
• LOG S: -5.64
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 4