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

• ChemBase ID: 591853
• Molecular Formular: C23H26FN3O2
• Molecular Mass: 395.4698432
• Monoisotopic Mass: 395.20090531
• SMILES: c1(c(nn(c1)c1ccccc1)c1c(cc(cc1)OC)F)CN1CC(OC)CCC1
• Canonical SMILES: COC1CCCN(C1)Cc1cn(nc1c1ccc(cc1F)OC)c1ccccc1
• InChI: InChI=1S/C23H26FN3O2/c1-28-19-10-11-21(22(24)13-19)23-17(14-26-12-6-9-20(16-26)29-2)15-27(25-23)18-7-4-3-5-8-18/h3-5,7-8,10-11,13,15,20H,6,9,12,14,16H2,1-2H3
• InChIKey: NFXGOGKUZMNFRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8429366
• LogD (pH = 7.4): 3.6164033
• Log P: 4.4371567
• Molar Refractivity: 112.6609 cm^3
• Polarizability: 44.913055 Å^3
• Polar Surface Area: 39.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.62
• LOG S: -4.27
• Polar Surface Area: 39.52 Å^2
• Rotatable Bonds: 4