2-(4-{1-[(4-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperazin-1-yl)phenol

• ChemBase ID: 341373
• Molecular Formular: C20H20FN5O2
• Molecular Mass: 381.4035032
• Monoisotopic Mass: 381.16010313
• SMILES: c1(nnn(c1)Cc1ccc(F)cc1)C(=O)N1CCN(c2c(O)cccc2)CC1
• Canonical SMILES: Fc1ccc(cc1)Cn1nnc(c1)C(=O)N1CCN(CC1)c1ccccc1O
• InChI: InChI=1S/C20H20FN5O2/c21-16-7-5-15(6-8-16)13-26-14-17(22-23-26)20(28)25-11-9-24(10-12-25)18-3-1-2-4-19(18)27/h1-8,14,27H,9-13H2
• InChIKey: VYHGZMIMZPPKMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{1-[(4-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperazin-1-yl)phenol
• IUPAC Traditional name: 2-(4-{1-[(4-fluorophenyl)methyl]-1,2,3-triazole-4-carbonyl}piperazin-1-yl)phenol
• Synonyms: 2-(4-{[1-(4-fluorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-1-piperazinyl)phenol

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 10.1981945
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.0056145
• LogD (pH = 7.4): 3.0052304
• Log P: 3.0059223
• Molar Refractivity: 115.1767 cm^3
• Polarizability: 38.145454 Å^3
• Polar Surface Area: 74.49 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 1
• Log P: 0.97
• LOG S: -5.31
• Polar Surface Area: 74.49 Å^2