1-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]-3-(thiophene-2-carbonyl)piperidine

• ChemBase ID: 443185
• Molecular Formular: C20H18FN3O2S
• Molecular Mass: 383.4392232
• Monoisotopic Mass: 383.11037605
• SMILES: c1(C(=O)N2CC(C(=O)c3sccc3)CCC2)cc(n[nH]1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]c(c1)C(=O)N1CCCC(C1)C(=O)c1cccs1
• InChI: InChI=1S/C20H18FN3O2S/c21-15-7-5-13(6-8-15)16-11-17(23-22-16)20(26)24-9-1-3-14(12-24)19(25)18-4-2-10-27-18/h2,4-8,10-11,14H,1,3,9,12H2,(H,22,23)
• InChIKey: AHSRWKZBRUZZSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]-3-(thiophene-2-carbonyl)piperidine
• IUPAC Traditional name: 1-[5-(4-fluorophenyl)-2H-pyrazole-3-carbonyl]-3-(thiophene-2-carbonyl)piperidine
• Synonyms: (1-{[3-(4-fluorophenyl)-1H-pyrazol-5-yl]carbonyl}piperidin-3-yl)(2-thienyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.4032755
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5672665
• LogD (pH = 7.4): 3.5631557
• Log P: 3.5673394
• Molar Refractivity: 102.4102 cm^3
• Polarizability: 39.231747 Å^3
• Polar Surface Area: 66.06 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: 1.69
• LOG S: -3.44
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 4