4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidine

• ChemBase ID: 507340
• Molecular Formular: C14H16FN3
• Molecular Mass: 245.2953432
• Monoisotopic Mass: 245.13282575
• SMILES: c1(c([nH]nc1)C1CCNCC1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1cn[nH]c1C1CCNCC1
• InChI: InChI=1S/C14H16FN3/c15-12-3-1-2-11(8-12)13-9-17-18-14(13)10-4-6-16-7-5-10/h1-3,8-10,16H,4-7H2,(H,17,18)
• InChIKey: CAARBUITNLBAEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.348628
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.2083236
• LogD (pH = 7.4): -0.5631941
• Log P: 2.0144694
• Molar Refractivity: 70.4735 cm^3
• Polarizability: 27.66319 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.47
• LOG S: -2.09
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 2