2-{5-[2-(4-fluorophenyl)piperidine-1-carbonyl]-1H-pyrazol-3-yl}phenol

• ChemBase ID: 855605
• Molecular Formular: C21H20FN3O2
• Molecular Mass: 365.4008032
• Monoisotopic Mass: 365.15395512
• SMILES: c1(C(=O)N2C(c3ccc(cc3)F)CCCC2)cc(n[nH]1)c1c(O)cccc1
• Canonical SMILES: Fc1ccc(cc1)C1CCCCN1C(=O)c1[nH]nc(c1)c1ccccc1O
• InChI: InChI=1S/C21H20FN3O2/c22-15-10-8-14(9-11-15)19-6-3-4-12-25(19)21(27)18-13-17(23-24-18)16-5-1-2-7-20(16)26/h1-2,5,7-11,13,19,26H,3-4,6,12H2,(H,23,24)
• InChIKey: AYSKQUFTIHOYMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 39.25141 Å^3
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 8.799908
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.002018
• LogD (pH = 7.4): 3.9854524
• Log P: 4.002242
• Molar Refractivity: 101.881 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 2
• Log P: 1.83
• LOG S: -2.85