N-(2-{4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-oxoethyl)methanesulfonamide

• ChemBase ID: 633812
• Molecular Formular: C17H21FN4O3S
• Molecular Mass: 380.4370432
• Monoisotopic Mass: 380.13183977
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)CNS(=O)(=O)C)CC1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1cn[nH]c1C1CCN(CC1)C(=O)CNS(=O)(=O)C
• InChI: InChI=1S/C17H21FN4O3S/c1-26(24,25)20-11-16(23)22-7-5-12(6-8-22)17-15(10-19-21-17)13-3-2-4-14(18)9-13/h2-4,9-10,12,20H,5-8,11H2,1H3,(H,19,21)
• InChIKey: HOIAXLAWSJOHOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-oxoethyl)methanesulfonamide
• IUPAC Traditional name: N-(2-{4-[4-(3-fluorophenyl)-2H-pyrazol-3-yl]piperidin-1-yl}-2-oxoethyl)methanesulfonamide
• Synonyms: N-(2-{4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-oxoethyl)methanesulfonamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.971649
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.014088545
• LogD (pH = 7.4): 0.0131362695
• Log P: 0.01416726
• Molar Refractivity: 96.4439 cm^3
• Polarizability: 38.31029 Å^3
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.32
• LOG S: -3.1
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 4