3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-(1-methyl-1H-pyrrole-2-carbonyl)piperidine

• ChemBase ID: 849540
• Molecular Formular: C20H21FN4O
• Molecular Mass: 352.4053432
• Monoisotopic Mass: 352.16993953
• SMILES: C(=O)(c1n(ccc1)C)N1CC(c2c(c3ccc(cc3)F)cn[nH]2)CCC1
• Canonical SMILES: Fc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)C(=O)c1cccn1C
• InChI: InChI=1S/C20H21FN4O/c1-24-10-3-5-18(24)20(26)25-11-2-4-15(13-25)19-17(12-22-23-19)14-6-8-16(21)9-7-14/h3,5-10,12,15H,2,4,11,13H2,1H3,(H,22,23)
• InChIKey: RAACOVRRXCBOHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-(1-methyl-1H-pyrrole-2-carbonyl)piperidine
• IUPAC Traditional name: 3-[4-(4-fluorophenyl)-2H-pyrazol-3-yl]-1-(1-methylpyrrole-2-carbonyl)piperidine
• Synonyms: 3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-[(1-methyl-1H-pyrrol-2-yl)carbonyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.369981
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7436378
• LogD (pH = 7.4): 2.7437034
• Log P: 2.743704
• Molar Refractivity: 100.1441 cm^3
• Polarizability: 38.108143 Å^3
• Polar Surface Area: 53.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.61
• LOG S: -3.15
• Polar Surface Area: 53.92 Å^2
• Rotatable Bonds: 3