1-{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}-3-(1H-pyrazol-5-yl)piperidine

• ChemBase ID: 613335
• Molecular Formular: C18H20FN5
• Molecular Mass: 325.3833032
• Monoisotopic Mass: 325.17027389
• SMILES: c1(c(n2nccc2)ccc(c1)F)CN1CC(c2[nH]ncc2)CCC1
• Canonical SMILES: Fc1ccc(c(c1)CN1CCCC(C1)c1ccn[nH]1)n1cccn1
• InChI: InChI=1S/C18H20FN5/c19-16-4-5-18(24-10-2-7-21-24)15(11-16)13-23-9-1-3-14(12-23)17-6-8-20-22-17/h2,4-8,10-11,14H,1,3,9,12-13H2,(H,20,22)
• InChIKey: HUCIYZHZHQEYJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}-3-(1H-pyrazol-5-yl)piperidine
• IUPAC Traditional name: 1-{[5-fluoro-2-(pyrazol-1-yl)phenyl]methyl}-3-(2H-pyrazol-3-yl)piperidine
• Synonyms: 1-[5-fluoro-2-(1H-pyrazol-1-yl)benzyl]-3-(1H-pyrazol-5-yl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.3655
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.41004813
• LogD (pH = 7.4): 1.3009465
• Log P: 2.6021404
• Molar Refractivity: 93.5075 cm^3
• Polarizability: 35.219994 Å^3
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.3
• LOG S: -2.53
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 4