1-[(2,4-difluorophenyl)methyl]-4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidine

• ChemBase ID: 570130
• Molecular Formular: C22H23F2N3
• Molecular Mass: 367.4349264
• Monoisotopic Mass: 367.18600419
• SMILES: c1(c([nH]nc1)C1CCN(Cc2c(cc(cc2)F)F)CC1)c1cc(ccc1)C
• Canonical SMILES: Fc1ccc(c(c1)F)CN1CCC(CC1)c1[nH]ncc1c1cccc(c1)C
• InChI: InChI=1S/C22H23F2N3/c1-15-3-2-4-17(11-15)20-13-25-26-22(20)16-7-9-27(10-8-16)14-18-5-6-19(23)12-21(18)24/h2-6,11-13,16H,7-10,14H2,1H3,(H,25,26)
• InChIKey: HXNRNKORWPXUHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,4-difluorophenyl)methyl]-4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidine
• IUPAC Traditional name: 1-[(2,4-difluorophenyl)methyl]-4-[4-(3-methylphenyl)-2H-pyrazol-3-yl]piperidine
• Synonyms: 1-(2,4-difluorobenzyl)-4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.456896
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.566165
• LogD (pH = 7.4): 4.2803593
• Log P: 4.778114
• Molar Refractivity: 105.6384 cm^3
• Polarizability: 40.503006 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: 4.81
• LOG S: -5.99
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 4