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

• ChemBase ID: 330852
• Molecular Formular: C15H19FN4O3S
• Molecular Mass: 354.3997632
• Monoisotopic Mass: 354.11618971
• SMILES: S(=O)(=O)(N1CC(Cn2nnc(c2)CO)CCC1)c1c(F)cccc1
• Canonical SMILES: OCc1nnn(c1)CC1CCCN(C1)S(=O)(=O)c1ccccc1F
• InChI: InChI=1S/C15H19FN4O3S/c16-14-5-1-2-6-15(14)24(22,23)20-7-3-4-12(9-20)8-19-10-13(11-21)17-18-19/h1-2,5-6,10,12,21H,3-4,7-9,11H2
• InChIKey: DYZXZCGSBCTWCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-{[1-(2-fluorobenzenesulfonyl)piperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)methanol
• IUPAC Traditional name: (1-{[1-(2-fluorobenzenesulfonyl)piperidin-3-yl]methyl}-1,2,3-triazol-4-yl)methanol
• Synonyms: [1-({1-[(2-fluorophenyl)sulfonyl]-3-piperidinyl}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): 0.8424759
• LogD (pH = 7.4): 0.8424768
• Log P: 0.84247696
• Molar Refractivity: 98.02 cm^3
• Polarizability: 33.705734 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: 0.4
• LOG S: -2.13
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 4