1-[1-(1-phenylmethanesulfonylpiperidin-4-yl)-1H-1,2,3-triazol-4-yl]ethan-1-ol

• ChemBase ID: 486609
• Molecular Formular: C16H22N4O3S
• Molecular Mass: 350.43588
• Monoisotopic Mass: 350.14126158
• SMILES: S(=O)(=O)(N1CCC(n2nnc(c2)C(O)C)CC1)Cc1ccccc1
• Canonical SMILES: CC(c1nnn(c1)C1CCN(CC1)S(=O)(=O)Cc1ccccc1)O
• InChI: InChI=1S/C16H22N4O3S/c1-13(21)16-11-20(18-17-16)15-7-9-19(10-8-15)24(22,23)12-14-5-3-2-4-6-14/h2-6,11,13,15,21H,7-10,12H2,1H3
• InChIKey: STGNYVJMYGRQAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(1-phenylmethanesulfonylpiperidin-4-yl)-1H-1,2,3-triazol-4-yl]ethan-1-ol
• IUPAC Traditional name: 1-[1-(1-phenylmethanesulfonylpiperidin-4-yl)-1,2,3-triazol-4-yl]ethanol
• Synonyms: 1-{1-[1-(benzylsulfonyl)-4-piperidinyl]-1H-1,2,3-triazol-4-yl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.81668
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5285171
• LogD (pH = 7.4): 0.52851784
• Log P: 0.528518
• Molar Refractivity: 102.1657 cm^3
• Polarizability: 35.8223 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: 6
• H Donor: 1
• Log P: -0.19
• LOG S: -2.9
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 4