1-phenyl-N-{[1-(1H-pyrazole-4-carbonyl)piperidin-3-yl]methyl}methanesulfonamide

• ChemBase ID: 577226
• Molecular Formular: C17H22N4O3S
• Molecular Mass: 362.44658
• Monoisotopic Mass: 362.14126158
• SMILES: S(=O)(=O)(NCC1CN(C(=O)c2c[nH]nc2)CCC1)Cc1ccccc1
• Canonical SMILES: O=C(c1c[nH]nc1)N1CCCC(C1)CNS(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C17H22N4O3S/c22-17(16-10-18-19-11-16)21-8-4-7-15(12-21)9-20-25(23,24)13-14-5-2-1-3-6-14/h1-3,5-6,10-11,15,20H,4,7-9,12-13H2,(H,18,19)
• InChIKey: NWTFMHSIHMSKBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-N-{[1-(1H-pyrazole-4-carbonyl)piperidin-3-yl]methyl}methanesulfonamide
• IUPAC Traditional name: 1-phenyl-N-{[1-(1H-pyrazole-4-carbonyl)piperidin-3-yl]methyl}methanesulfonamide
• Synonyms: 1-phenyl-N-{[1-(1H-pyrazol-4-ylcarbonyl)piperidin-3-yl]methyl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.882617
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.47926876
• LogD (pH = 7.4): 0.4779164
• Log P: 0.47930527
• Molar Refractivity: 96.4994 cm^3
• Polarizability: 37.08025 Å^3
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.29
• LOG S: -3.4
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 5