N-(1-{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-4-yl)methanesulfonamide

• ChemBase ID: 595443
• Molecular Formular: C16H21FN4O2S
• Molecular Mass: 352.4269432
• Monoisotopic Mass: 352.13692515
• SMILES: S(=O)(=O)(NC1CCN(Cc2c(n3nccc3)ccc(c2)F)CC1)C
• Canonical SMILES: Fc1ccc(c(c1)CN1CCC(CC1)NS(=O)(=O)C)n1cccn1
• InChI: InChI=1S/C16H21FN4O2S/c1-24(22,23)19-15-5-9-20(10-6-15)12-13-11-14(17)3-4-16(13)21-8-2-7-18-21/h2-4,7-8,11,15,19H,5-6,9-10,12H2,1H3
• InChIKey: DLYKVWALHKWULX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-4-yl)methanesulfonamide
• IUPAC Traditional name: N-(1-{[5-fluoro-2-(pyrazol-1-yl)phenyl]methyl}piperidin-4-yl)methanesulfonamide
• Synonyms: N-{1-[5-fluoro-2-(1H-pyrazol-1-yl)benzyl]piperidin-4-yl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.532034
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2629067
• LogD (pH = 7.4): 0.34790996
• Log P: 0.66822624
• Molar Refractivity: 91.6054 cm^3
• Polarizability: 36.084293 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.02
• LOG S: -1.63
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4