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

• ChemBase ID: 665180
• Molecular Formular: C23H25FN4O2
• Molecular Mass: 408.4686032
• Monoisotopic Mass: 408.19615428
• SMILES: c1(c(nn(c1)c1ccccc1)c1c(cc(cc1)OC)F)CN1CC(C(=O)N)CCC1
• Canonical SMILES: COc1ccc(c(c1)F)c1nn(cc1CN1CCCC(C1)C(=O)N)c1ccccc1
• InChI: InChI=1S/C23H25FN4O2/c1-30-19-9-10-20(21(24)12-19)22-17(14-27-11-5-6-16(13-27)23(25)29)15-28(26-22)18-7-3-2-4-8-18/h2-4,7-10,12,15-16H,5-6,11,13-14H2,1H3,(H2,25,29)
• InChIKey: POZAQAYTMBNOHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.408346
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5303594
• LogD (pH = 7.4): 2.273644
• Log P: 3.4406428
• Molar Refractivity: 114.4563 cm^3
• Polarizability: 45.420067 Å^3
• Polar Surface Area: 73.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.73
• LOG S: -3.45
• Polar Surface Area: 73.38 Å^2
• Rotatable Bonds: 5