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

• ChemBase ID: 818579
• Molecular Formular: C20H17F2N5O2
• Molecular Mass: 397.3780864
• Monoisotopic Mass: 397.13503125
• SMILES: c1(C(=O)N2C(C(=O)NCC2)c2cc(F)ccc2)nnn(c1)Cc1c(F)cccc1
• Canonical SMILES: Fc1cccc(c1)C1C(=O)NCCN1C(=O)c1nnn(c1)Cc1ccccc1F
• InChI: InChI=1S/C20H17F2N5O2/c21-15-6-3-5-13(10-15)18-19(28)23-8-9-27(18)20(29)17-12-26(25-24-17)11-14-4-1-2-7-16(14)22/h1-7,10,12,18H,8-9,11H2,(H,23,28)
• InChIKey: NUFNIXMNXVPBCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.385169
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.373571
• LogD (pH = 7.4): 2.373567
• Log P: 2.373571
• Molar Refractivity: 112.056 cm^3
• Polarizability: 37.3611 Å^3
• Polar Surface Area: 80.12 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: 2.29
• LOG S: -3.29
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 4