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

• ChemBase ID: 485614
• Molecular Formular: C19H22FN5OS
• Molecular Mass: 387.4742832
• Monoisotopic Mass: 387.15290957
• SMILES: n1nc(cn1C1CCN(Cc2nc(cs2)c2ccc(cc2)F)CC1)C(O)C
• Canonical SMILES: Fc1ccc(cc1)c1csc(n1)CN1CCC(CC1)n1nnc(c1)C(O)C
• InChI: InChI=1S/C19H22FN5OS/c1-13(26)17-10-25(23-22-17)16-6-8-24(9-7-16)11-19-21-18(12-27-19)14-2-4-15(20)5-3-14/h2-5,10,12-13,16,26H,6-9,11H2,1H3
• InChIKey: GROXVQPWHPJUML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.816681
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5928282
• LogD (pH = 7.4): 2.2207544
• Log P: 2.5621326
• Molar Refractivity: 113.6857 cm^3
• Polarizability: 40.306572 Å^3
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.18
• LOG S: -2.02
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 5