2-[1-(1-methanesulfonylpiperidin-4-yl)-1H-1,2,3-triazol-4-yl]quinolin-4-ol

• ChemBase ID: 376676
• Molecular Formular: C17H19N5O3S
• Molecular Mass: 373.42946
• Monoisotopic Mass: 373.12086049
• SMILES: S(=O)(=O)(N1CCC(n2nnc(c2)c2nc3c(c(c2)O)cccc3)CC1)C
• Canonical SMILES: Oc1cc(nc2c1cccc2)c1nnn(c1)C1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C17H19N5O3S/c1-26(24,25)21-8-6-12(7-9-21)22-11-16(19-20-22)15-10-17(23)13-4-2-3-5-14(13)18-15/h2-5,10-12H,6-9H2,1H3,(H,18,23)
• InChIKey: OROAXOQLQKYGPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.255935
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.0419766
• LogD (pH = 7.4): 1.0413909
• Log P: 1.0419847
• Molar Refractivity: 106.9361 cm^3
• Polarizability: 40.068863 Å^3
• Polar Surface Area: 101.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.75
• LOG S: -3.42
• Polar Surface Area: 101.21 Å^2
• Rotatable Bonds: 2