4-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}benzene-1-sulfonamide

• ChemBase ID: 553022
• Molecular Formular: C17H22N4O3S
• Molecular Mass: 362.44658
• Monoisotopic Mass: 362.14126158
• SMILES: S(=O)(=O)(c1ccc(C(=O)N2C(CCn3nccc3)CCCC2)cc1)N
• Canonical SMILES: O=C(N1CCCCC1CCn1cccn1)c1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C17H22N4O3S/c18-25(23,24)16-7-5-14(6-8-16)17(22)21-12-2-1-4-15(21)9-13-20-11-3-10-19-20/h3,5-8,10-11,15H,1-2,4,9,12-13H2,(H2,18,23,24)
• InChIKey: NZAMEVFNLBVLHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}benzene-1-sulfonamide
• IUPAC Traditional name: 4-{2-[2-(pyrazol-1-yl)ethyl]piperidine-1-carbonyl}benzenesulfonamide
• Synonyms: 4-({2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}carbonyl)benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.942879
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0767928
• LogD (pH = 7.4): 1.0758406
• Log P: 1.0769429
• Molar Refractivity: 106.7577 cm^3
• Polarizability: 37.038548 Å^3
• Polar Surface Area: 98.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.2
• LOG S: -3.32
• Polar Surface Area: 98.29 Å^2
• Rotatable Bonds: 5