1-{[1-(4-ethylbenzenesulfonyl)piperidin-3-yl]methyl}-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase ID: 545258
• Molecular Formular: C17H22N4O4S
• Molecular Mass: 378.44598
• Monoisotopic Mass: 378.1361762
• SMILES: S(=O)(=O)(N1CC(Cn2nnc(c2)C(=O)O)CCC1)c1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)S(=O)(=O)N1CCCC(C1)Cn1nnc(c1)C(=O)O
• InChI: InChI=1S/C17H22N4O4S/c1-2-13-5-7-15(8-6-13)26(24,25)21-9-3-4-14(11-21)10-20-12-16(17(22)23)18-19-20/h5-8,12,14H,2-4,9-11H2,1H3,(H,22,23)
• InChIKey: BERLBCWGBSYWJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[1-(4-ethylbenzenesulfonyl)piperidin-3-yl]methyl}-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC Traditional name: 1-{[1-(4-ethylbenzenesulfonyl)piperidin-3-yl]methyl}-1,2,3-triazole-4-carboxylic acid
• Synonyms: 1-({1-[(4-ethylphenyl)sulfonyl]piperidin-3-yl}methyl)-1H-1,2,3-triazole-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0245562
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.05326443
• LogD (pH = 7.4): -1.0845541
• Log P: 2.3870761
• Molar Refractivity: 108.0363 cm^3
• Polarizability: 37.48105 Å^3
• Polar Surface Area: 105.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.85
• LOG S: -4.4
• Polar Surface Area: 105.39 Å^2
• Rotatable Bonds: 5