N-[1-(benzenesulfonyl)piperidin-4-yl]-1H-1,2,3-triazole-5-carboxamide

• ChemBase ID: 612586
• Molecular Formular: C14H17N5O3S
• Molecular Mass: 335.38148
• Monoisotopic Mass: 335.10521043
• SMILES: S(=O)(=O)(N1CCC(NC(=O)c2[nH]nnc2)CC1)c1ccccc1
• Canonical SMILES: O=C(c1cnn[nH]1)NC1CCN(CC1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C14H17N5O3S/c20-14(13-10-15-18-17-13)16-11-6-8-19(9-7-11)23(21,22)12-4-2-1-3-5-12/h1-5,10-11H,6-9H2,(H,16,20)(H,15,17,18)
• InChIKey: YNCCLBAFBFBWDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(benzenesulfonyl)piperidin-4-yl]-1H-1,2,3-triazole-5-carboxamide
• IUPAC Traditional name: N-[1-(benzenesulfonyl)piperidin-4-yl]-3H-1,2,3-triazole-4-carboxamide
• Synonyms: N-[1-(phenylsulfonyl)-4-piperidinyl]-1H-1,2,3-triazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.158396
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.32975078
• LogD (pH = 7.4): -1.3574272
• Log P: -0.24586317
• Molar Refractivity: 85.4273 cm^3
• Polarizability: 32.55021 Å^3
• Polar Surface Area: 108.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.66
• LOG S: -2.21
• Polar Surface Area: 108.05 Å^2
• Rotatable Bonds: 3