1-{4-[3-(2-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-ethoxyethan-1-one

• ChemBase ID: 832005
• Molecular Formular: C18H22ClN3O2
• Molecular Mass: 347.83918
• Monoisotopic Mass: 347.14005464
• SMILES: c1(n[nH]c(c1)C1CCN(C(=O)COCC)CC1)c1c(Cl)cccc1
• Canonical SMILES: CCOCC(=O)N1CCC(CC1)c1[nH]nc(c1)c1ccccc1Cl
• InChI: InChI=1S/C18H22ClN3O2/c1-2-24-12-18(23)22-9-7-13(8-10-22)16-11-17(21-20-16)14-5-3-4-6-15(14)19/h3-6,11,13H,2,7-10,12H2,1H3,(H,20,21)
• InChIKey: IMHOODKDQINPPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[3-(2-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-ethoxyethan-1-one
• IUPAC Traditional name: 1-{4-[5-(2-chlorophenyl)-2H-pyrazol-3-yl]piperidin-1-yl}-2-ethoxyethanone
• Synonyms: 4-[3-(2-chlorophenyl)-1H-pyrazol-5-yl]-1-(ethoxyacetyl)piperidine

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 2.6542113
• LogD (pH = 7.4): 2.6542902
• Log P: 2.6542912
• Molar Refractivity: 95.4578 cm^3
• Polarizability: 37.7037 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.303831
• H Acceptors: 3
• H Donor: 1

供应商提供(Chembridge)

• Log P: 3.13
• LOG S: -4.41
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 1