N-{1-[1-(2-hydroxyacetyl)piperidin-4-yl]-1H-pyrazol-5-yl}-1-phenylmethanesulfonamide

• ChemBase ID: 598770
• Molecular Formular: C17H22N4O4S
• Molecular Mass: 378.44598
• Monoisotopic Mass: 378.1361762
• SMILES: c1(NS(=O)(=O)Cc2ccccc2)n(ncc1)C1CCN(C(=O)CO)CC1
• Canonical SMILES: OCC(=O)N1CCC(CC1)n1nccc1NS(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C17H22N4O4S/c22-12-17(23)20-10-7-15(8-11-20)21-16(6-9-18-21)19-26(24,25)13-14-4-2-1-3-5-14/h1-6,9,15,19,22H,7-8,10-13H2
• InChIKey: LSVWGXDXDDIOQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(2-hydroxyacetyl)piperidin-4-yl]-1H-pyrazol-5-yl}-1-phenylmethanesulfonamide
• IUPAC Traditional name: N-{2-[1-(2-hydroxyacetyl)piperidin-4-yl]pyrazol-3-yl}-1-phenylmethanesulfonamide
• Synonyms: N-[1-(1-glycoloylpiperidin-4-yl)-1H-pyrazol-5-yl]-1-phenylmethanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.525967
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.8237534
• LogD (pH = 7.4): -0.82364285
• Log P: -0.8233492
• Molar Refractivity: 107.0588 cm^3
• Polarizability: 37.93247 Å^3
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.66
• LOG S: -2.52
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 5