1-[(3-fluorophenyl)methyl]-4-[3-(4H-1,2,4-triazol-4-yl)benzoyl]piperazine

• ChemBase ID: 716417
• Molecular Formular: C20H20FN5O
• Molecular Mass: 365.4041032
• Monoisotopic Mass: 365.16518851
• SMILES: n1(c2cc(C(=O)N3CCN(Cc4cc(F)ccc4)CC3)ccc2)cnnc1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)C(=O)c1cccc(c1)n1cnnc1
• InChI: InChI=1S/C20H20FN5O/c21-18-5-1-3-16(11-18)13-24-7-9-25(10-8-24)20(27)17-4-2-6-19(12-17)26-14-22-23-15-26/h1-6,11-12,14-15H,7-10,13H2
• InChIKey: RIZQEVLKMDZOBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-fluorophenyl)methyl]-4-[3-(4H-1,2,4-triazol-4-yl)benzoyl]piperazine
• IUPAC Traditional name: 1-[(3-fluorophenyl)methyl]-4-[3-(1,2,4-triazol-4-yl)benzoyl]piperazine
• Synonyms: 1-(3-fluorobenzyl)-4-[3-(4H-1,2,4-triazol-4-yl)benzoyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.99808365
• LogD (pH = 7.4): 1.7608352
• Log P: 1.7882457
• Molar Refractivity: 113.9735 cm^3
• Polarizability: 38.61788 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.05
• LOG S: -2.76
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 4