N-{1-[4-(1H-pyrazol-3-yl)benzoyl]piperidin-4-yl}methanesulfonamide

• ChemBase ID: 528363
• Molecular Formular: C16H20N4O3S
• Molecular Mass: 348.42
• Monoisotopic Mass: 348.12561152
• SMILES: S(=O)(=O)(NC1CCN(C(=O)c2ccc(c3n[nH]cc3)cc2)CC1)C
• Canonical SMILES: O=C(c1ccc(cc1)c1cc[nH]n1)N1CCC(CC1)NS(=O)(=O)C
• InChI: InChI=1S/C16H20N4O3S/c1-24(22,23)19-14-7-10-20(11-8-14)16(21)13-4-2-12(3-5-13)15-6-9-17-18-15/h2-6,9,14,19H,7-8,10-11H2,1H3,(H,17,18)
• InChIKey: JHPCNHISYLEWIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[4-(1H-pyrazol-3-yl)benzoyl]piperidin-4-yl}methanesulfonamide
• IUPAC Traditional name: N-{1-[4-(1H-pyrazol-3-yl)benzoyl]piperidin-4-yl}methanesulfonamide
• Synonyms: N-{1-[4-(1H-pyrazol-3-yl)benzoyl]-4-piperidinyl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Log P: 0.13356113
• Molar Refractivity: 91.808 cm^3
• Polarizability: 36.55708 Å^3
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 11.523851
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.13341211
• LogD (pH = 7.4): 0.13353033

供应商提供(Chembridge)

• Log P: -0.35
• LOG S: -2.75
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 2