(1-{[1-(2,4,6-trimethylbenzenesulfonyl)piperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)methanol

• ChemBase ID: 784168
• Molecular Formular: C18H26N4O3S
• Molecular Mass: 378.48904
• Monoisotopic Mass: 378.17256171
• SMILES: S(=O)(=O)(N1CC(Cn2nnc(c2)CO)CCC1)c1c(cc(cc1C)C)C
• Canonical SMILES: OCc1nnn(c1)CC1CCCN(C1)S(=O)(=O)c1c(C)cc(cc1C)C
• InChI: InChI=1S/C18H26N4O3S/c1-13-7-14(2)18(15(3)8-13)26(24,25)22-6-4-5-16(10-22)9-21-11-17(12-23)19-20-21/h7-8,11,16,23H,4-6,9-10,12H2,1-3H3
• InChIKey: NWXGALAOWINFRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-{[1-(2,4,6-trimethylbenzenesulfonyl)piperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)methanol
• IUPAC Traditional name: (1-{[1-(2,4,6-trimethylbenzenesulfonyl)piperidin-3-yl]methyl}-1,2,3-triazol-4-yl)methanol
• Synonyms: (1-{[1-(mesitylsulfonyl)piperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.9048605
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2400382
• LogD (pH = 7.4): 2.240039
• Log P: 2.240039
• Molar Refractivity: 112.9272 cm^3
• Polarizability: 39.235424 Å^3
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.18
• LOG S: -3.82
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 4