N-benzyl-2-(1-methyl-1H-pyrazol-3-yl)piperidine-1-sulfonamide

• ChemBase ID: 574283
• Molecular Formular: C16H22N4O2S
• Molecular Mass: 334.43648
• Monoisotopic Mass: 334.14634696
• SMILES: S(=O)(=O)(N1C(c2nn(cc2)C)CCCC1)NCc1ccccc1
• Canonical SMILES: Cn1ccc(n1)C1CCCCN1S(=O)(=O)NCc1ccccc1
• InChI: InChI=1S/C16H22N4O2S/c1-19-12-10-15(18-19)16-9-5-6-11-20(16)23(21,22)17-13-14-7-3-2-4-8-14/h2-4,7-8,10,12,16-17H,5-6,9,11,13H2,1H3
• InChIKey: BLXWGJWALKBNEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-2-(1-methyl-1H-pyrazol-3-yl)piperidine-1-sulfonamide
• IUPAC Traditional name: N-benzyl-2-(1-methylpyrazol-3-yl)piperidine-1-sulfonamide
• Synonyms: N-benzyl-2-(1-methyl-1H-pyrazol-3-yl)piperidine-1-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.532449
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7002853
• LogD (pH = 7.4): 1.7000409
• Log P: 1.7003249
• Molar Refractivity: 101.0254 cm^3
• Polarizability: 35.64955 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.89
• LOG S: -2.4
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 3