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

• ChemBase ID: 470518
• Molecular Formular: C20H27N3O2
• Molecular Mass: 341.44728
• Monoisotopic Mass: 341.21032712
• SMILES: c1(c(c2ccc(cc2)C)cn[nH]1)C1CN(C(=O)COC(C)C)CCC1
• Canonical SMILES: CC(OCC(=O)N1CCCC(C1)c1[nH]ncc1c1ccc(cc1)C)C
• InChI: InChI=1S/C20H27N3O2/c1-14(2)25-13-19(24)23-10-4-5-17(12-23)20-18(11-21-22-20)16-8-6-15(3)7-9-16/h6-9,11,14,17H,4-5,10,12-13H2,1-3H3,(H,21,22)
• InChIKey: JXKKUCTYIQYAJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.406335
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.635883
• LogD (pH = 7.4): 2.6359484
• Log P: 2.6359494
• Molar Refractivity: 100.3862 cm^3
• Polarizability: 39.443634 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: 3.52
• LOG S: -4.7
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 5