1-[3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-(thiophen-2-yl)ethan-1-one

• ChemBase ID: 762018
• Molecular Formular: C20H21N3OS
• Molecular Mass: 351.46524
• Monoisotopic Mass: 351.14053331
• SMILES: c1(c(cn[nH]1)c1ccccc1)C1CN(C(=O)Cc2sccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1[nH]ncc1c1ccccc1)Cc1cccs1
• InChI: InChI=1S/C20H21N3OS/c24-19(12-17-9-5-11-25-17)23-10-4-8-16(14-23)20-18(13-21-22-20)15-6-2-1-3-7-15/h1-3,5-7,9,11,13,16H,4,8,10,12,14H2,(H,21,22)
• InChIKey: ALCHXWTZPSQIFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-(thiophen-2-yl)ethan-1-one
• IUPAC Traditional name: 1-[3-(4-phenyl-2H-pyrazol-3-yl)piperidin-1-yl]-2-(thiophen-2-yl)ethanone
• Synonyms: 3-(4-phenyl-1H-pyrazol-5-yl)-1-(2-thienylacetyl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.236498
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2704217
• LogD (pH = 7.4): 3.2704868
• Log P: 3.2704878
• Molar Refractivity: 101.336 cm^3
• Polarizability: 39.704243 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.61
• LOG S: -5.63
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 4