4-({4-[4-(4-fluorophenyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}methyl)pyridin-2-ol

• ChemBase ID: 336259
• Molecular Formular: C19H20FN5O
• Molecular Mass: 353.3934032
• Monoisotopic Mass: 353.16518851
• SMILES: n1n(cc(n1)c1ccc(cc1)F)C1CCN(Cc2cc(ncc2)O)CC1
• Canonical SMILES: Fc1ccc(cc1)c1nnn(c1)C1CCN(CC1)Cc1ccnc(c1)O
• InChI: InChI=1S/C19H20FN5O/c20-16-3-1-15(2-4-16)18-13-25(23-22-18)17-6-9-24(10-7-17)12-14-5-8-21-19(26)11-14/h1-5,8,11,13,17H,6-7,9-10,12H2,(H,21,26)
• InChIKey: KWTATAVPAMMQCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({4-[4-(4-fluorophenyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}methyl)pyridin-2-ol
• IUPAC Traditional name: 4-({4-[4-(4-fluorophenyl)-1,2,3-triazol-1-yl]piperidin-1-yl}methyl)pyridin-2-ol
• Synonyms: 4-({4-[4-(4-fluorophenyl)-1H-1,2,3-triazol-1-yl]-1-piperidinyl}methyl)-2-pyridinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.099971
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.68430597
• LogD (pH = 7.4): 2.4278717
• Log P: 3.0205066
• Molar Refractivity: 108.5002 cm^3
• Polarizability: 37.92762 Å^3
• Polar Surface Area: 67.07 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: 2.38
• LOG S: -2.81
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 4