4-fluoro-1-{[1-(2-fluorophenyl)-3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidine

• ChemBase ID: 829074
• Molecular Formular: C22H23F2N3O
• Molecular Mass: 383.4343264
• Monoisotopic Mass: 383.18091881
• SMILES: n1(nc(c(c1)CN1CCC(CC1)F)c1ccc(cc1)OC)c1c(F)cccc1
• Canonical SMILES: COc1ccc(cc1)c1nn(cc1CN1CCC(CC1)F)c1ccccc1F
• InChI: InChI=1S/C22H23F2N3O/c1-28-19-8-6-16(7-9-19)22-17(14-26-12-10-18(23)11-13-26)15-27(25-22)21-5-3-2-4-20(21)24/h2-9,15,18H,10-14H2,1H3
• InChIKey: FAEAGGIYTNJZFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-1-{[1-(2-fluorophenyl)-3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidine
• IUPAC Traditional name: 4-fluoro-1-{[1-(2-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methyl}piperidine
• Synonyms: 4-fluoro-1-{[1-(2-fluorophenyl)-3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3968903
• LogD (pH = 7.4): 3.156345
• Log P: 4.227719
• Molar Refractivity: 106.4384 cm^3
• Polarizability: 42.044224 Å^3
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.06
• LOG S: -4.46
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 5