1-{4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-(propan-2-yloxy)ethan-1-one

• ChemBase ID: 556810
• Molecular Formular: C19H24FN3O2
• Molecular Mass: 345.4111632
• Monoisotopic Mass: 345.18525524
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)COC(C)C)CC1)c1cc(F)ccc1
• Canonical SMILES: CC(OCC(=O)N1CCC(CC1)c1[nH]ncc1c1cccc(c1)F)C
• InChI: InChI=1S/C19H24FN3O2/c1-13(2)25-12-18(24)23-8-6-14(7-9-23)19-17(11-21-22-19)15-4-3-5-16(20)10-15/h3-5,10-11,13-14H,6-9,12H2,1-2H3,(H,21,22)
• InChIKey: YZVTZFCQTSXZQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-(propan-2-yloxy)ethan-1-one
• IUPAC Traditional name: 1-{4-[4-(3-fluorophenyl)-2H-pyrazol-3-yl]piperidin-1-yl}-2-isopropoxyethanone
• Synonyms: 4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]-1-(isopropoxyacetyl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.982627
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2236073
• LogD (pH = 7.4): 2.2236722
• Log P: 2.223673
• Molar Refractivity: 95.6602 cm^3
• Polarizability: 37.322292 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.07
• LOG S: -4.34
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 5