2-{2-[1-(1-methanesulfonylpiperidin-4-yl)-1H-1,2,3-triazol-4-yl]phenoxy}acetic acid

• ChemBase ID: 661728
• Molecular Formular: C16H20N4O5S
• Molecular Mass: 380.4188
• Monoisotopic Mass: 380.11544076
• SMILES: S(=O)(=O)(N1CCC(n2nnc(c2)c2c(OCC(=O)O)cccc2)CC1)C
• Canonical SMILES: OC(=O)COc1ccccc1c1nnn(c1)C1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C16H20N4O5S/c1-26(23,24)19-8-6-12(7-9-19)20-10-14(17-18-20)13-4-2-3-5-15(13)25-11-16(21)22/h2-5,10,12H,6-9,11H2,1H3,(H,21,22)
• InChIKey: JVOYPOBICGCZPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[1-(1-methanesulfonylpiperidin-4-yl)-1H-1,2,3-triazol-4-yl]phenoxy}acetic acid
• IUPAC Traditional name: 2-[1-(1-methanesulfonylpiperidin-4-yl)-1,2,3-triazol-4-yl]phenoxyacetic acid
• Synonyms: (2-{1-[1-(methylsulfonyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}phenoxy)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4539838
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.9136101
• LogD (pH = 7.4): -3.2662961
• Log P: 0.12235704
• Molar Refractivity: 103.9537 cm^3
• Polarizability: 37.792316 Å^3
• Polar Surface Area: 114.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.34
• LOG S: -3.18
• Polar Surface Area: 114.62 Å^2
• Rotatable Bonds: 5