2-(1-{[1-(2,5-dimethylbenzenesulfonyl)piperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)ethan-1-ol

• ChemBase ID: 456989
• Molecular Formular: C18H26N4O3S
• Molecular Mass: 378.48904
• Monoisotopic Mass: 378.17256171
• SMILES: S(=O)(=O)(N1CC(Cn2nnc(c2)CCO)CCC1)c1c(ccc(c1)C)C
• Canonical SMILES: OCCc1nnn(c1)CC1CCCN(C1)S(=O)(=O)c1cc(C)ccc1C
• InChI: InChI=1S/C18H26N4O3S/c1-14-5-6-15(2)18(10-14)26(24,25)22-8-3-4-16(12-22)11-21-13-17(7-9-23)19-20-21/h5-6,10,13,16,23H,3-4,7-9,11-12H2,1-2H3
• InChIKey: AEIUAIUURMAJQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{[1-(2,5-dimethylbenzenesulfonyl)piperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)ethan-1-ol
• IUPAC Traditional name: 2-(1-{[1-(2,5-dimethylbenzenesulfonyl)piperidin-3-yl]methyl}-1,2,3-triazol-4-yl)ethanol
• Synonyms: 2-[1-({1-[(2,5-dimethylphenyl)sulfonyl]piperidin-3-yl}methyl)-1H-1,2,3-triazol-4-yl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.524849
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9636265
• LogD (pH = 7.4): 1.9636304
• Log P: 1.9636306
• Molar Refractivity: 112.5854 cm^3
• Polarizability: 39.237217 Å^3
• Polar Surface Area: 88.32 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: 1.68
• LOG S: -3.39
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 5