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

• ChemBase ID: 392995
• Molecular Formular: C14H17N5O3S
• Molecular Mass: 335.38148
• Monoisotopic Mass: 335.10521043
• SMILES: S(=O)(=O)(c1ccc(C(=O)N2CCC(n3cnnc3)CC2)cc1)N
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)N)N1CCC(CC1)n1cnnc1
• InChI: InChI=1S/C14H17N5O3S/c15-23(21,22)13-3-1-11(2-4-13)14(20)18-7-5-12(6-8-18)19-9-16-17-10-19/h1-4,9-10,12H,5-8H2,(H2,15,21,22)
• InChIKey: LPTXJXGYZHGXTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.943993
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1683698
• LogD (pH = 7.4): -1.1691952
• Log P: -1.1680942
• Molar Refractivity: 86.6764 cm^3
• Polarizability: 32.54268 Å^3
• Polar Surface Area: 111.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.6
• LOG S: -1.59
• Polar Surface Area: 111.18 Å^2
• Rotatable Bonds: 3