3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-(2-methyl-1,3-thiazole-4-carbonyl)piperidine

• ChemBase ID: 349217
• Molecular Formular: C19H19FN4OS
• Molecular Mass: 370.4437632
• Monoisotopic Mass: 370.12636047
• SMILES: c1(nc(sc1)C)C(=O)N1CC(c2c(c3ccc(cc3)F)cn[nH]2)CCC1
• Canonical SMILES: Fc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)C(=O)c1csc(n1)C
• InChI: InChI=1S/C19H19FN4OS/c1-12-22-17(11-26-12)19(25)24-8-2-3-14(10-24)18-16(9-21-23-18)13-4-6-15(20)7-5-13/h4-7,9,11,14H,2-3,8,10H2,1H3,(H,21,23)
• InChIKey: BXINIFRSLUGANC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-(2-methyl-1,3-thiazole-4-carbonyl)piperidine
• IUPAC Traditional name: 3-[4-(4-fluorophenyl)-2H-pyrazol-3-yl]-1-(2-methyl-1,3-thiazole-4-carbonyl)piperidine
• Synonyms: 3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-[(2-methyl-1,3-thiazol-4-yl)carbonyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.369981
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6877816
• LogD (pH = 7.4): 2.6878498
• Log P: 2.6878507
• Molar Refractivity: 99.8882 cm^3
• Polarizability: 38.20478 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.87
• LOG S: -3.49
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3