5-({4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)-N,N-dimethylpyridin-2-amine

• ChemBase ID: 406457
• Molecular Formular: C22H26FN5
• Molecular Mass: 379.4737432
• Monoisotopic Mass: 379.21722408
• SMILES: c1(c([nH]nc1)C1CCN(Cc2cnc(N(C)C)cc2)CC1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1cn[nH]c1C1CCN(CC1)Cc1ccc(nc1)N(C)C
• InChI: InChI=1S/C22H26FN5/c1-27(2)21-7-6-16(13-24-21)15-28-10-8-17(9-11-28)22-20(14-25-26-22)18-4-3-5-19(23)12-18/h3-7,12-14,17H,8-11,15H2,1-2H3,(H,25,26)
• InChIKey: FIGHGXGWWVGBHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)-N,N-dimethylpyridin-2-amine
• IUPAC Traditional name: 5-({4-[4-(3-fluorophenyl)-2H-pyrazol-3-yl]piperidin-1-yl}methyl)-N,N-dimethylpyridin-2-amine
• Synonyms: 5-({4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)-N,N-dimethylpyridin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.348535
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.62024546
• LogD (pH = 7.4): 2.3678515
• Log P: 3.6068194
• Molar Refractivity: 112.966 cm^3
• Polarizability: 43.02464 Å^3
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.11
• LOG S: -3.62
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 5