3-(piperidine-1-carbonyl)-N-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]benzene-1-sulfonamide

• ChemBase ID: 359069
• Molecular Formular: C17H23N5O3S
• Molecular Mass: 377.46122
• Monoisotopic Mass: 377.15216062
• SMILES: S(=O)(=O)(NC(Cn1ncnc1)C)c1cc(C(=O)N2CCCCC2)ccc1
• Canonical SMILES: CC(NS(=O)(=O)c1cccc(c1)C(=O)N1CCCCC1)Cn1cncn1
• InChI: InChI=1S/C17H23N5O3S/c1-14(11-22-13-18-12-19-22)20-26(24,25)16-7-5-6-15(10-16)17(23)21-8-3-2-4-9-21/h5-7,10,12-14,20H,2-4,8-9,11H2,1H3
• InChIKey: BROBHPBOAFIAKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(piperidine-1-carbonyl)-N-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]benzene-1-sulfonamide
• IUPAC Traditional name: 3-(piperidine-1-carbonyl)-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]benzenesulfonamide
• Synonyms: N-[1-methyl-2-(1H-1,2,4-triazol-1-yl)ethyl]-3-(piperidin-1-ylcarbonyl)benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.867043
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.910693
• LogD (pH = 7.4): 0.90963435
• Log P: 0.9109475
• Molar Refractivity: 110.7117 cm^3
• Polarizability: 38.02089 Å^3
• Polar Surface Area: 97.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.17
• LOG S: -3.41
• Polar Surface Area: 97.19 Å^2
• Rotatable Bonds: 5