4-(3-fluorophenoxy)-1-(3-phenyl-1H-pyrazole-4-carbonyl)piperidine

• ChemBase ID: 778678
• Molecular Formular: C21H20FN3O2
• Molecular Mass: 365.4008032
• Monoisotopic Mass: 365.15395512
• SMILES: c1(C(=O)N2CCC(Oc3cc(F)ccc3)CC2)c(n[nH]c1)c1ccccc1
• Canonical SMILES: Fc1cccc(c1)OC1CCN(CC1)C(=O)c1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C21H20FN3O2/c22-16-7-4-8-18(13-16)27-17-9-11-25(12-10-17)21(26)19-14-23-24-20(19)15-5-2-1-3-6-15/h1-8,13-14,17H,9-12H2,(H,23,24)
• InChIKey: FNOMMFJNEXOIJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-fluorophenoxy)-1-(3-phenyl-1H-pyrazole-4-carbonyl)piperidine
• IUPAC Traditional name: 4-(3-fluorophenoxy)-1-(3-phenyl-1H-pyrazole-4-carbonyl)piperidine
• Synonyms: 4-(3-fluorophenoxy)-1-[(3-phenyl-1H-pyrazol-4-yl)carbonyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.81154
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4033823
• LogD (pH = 7.4): 3.4032435
• Log P: 3.4034111
• Molar Refractivity: 101.582 cm^3
• Polarizability: 39.322453 Å^3
• Polar Surface Area: 58.22 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: 2.85
• LOG S: -4.3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 4