2-{1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}acetamide

• ChemBase ID: 548477
• Molecular Formular: C22H22F2N6O2
• Molecular Mass: 440.4458864
• Monoisotopic Mass: 440.17723041
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1c(n2ncnc2)cccc1)Cc1c(c(F)ccc1)F
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc(c1F)F)NCc1ccccc1n1ncnc1
• InChI: InChI=1S/C22H22F2N6O2/c23-17-6-3-5-16(21(17)24)12-29-9-8-26-22(32)19(29)10-20(31)27-11-15-4-1-2-7-18(15)30-14-25-13-28-30/h1-7,13-14,19H,8-12H2,(H,26,32)(H,27,31)
• InChIKey: BXFNJBLYACIZSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}acetamide
• IUPAC Traditional name: 2-{1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-{[2-(1,2,4-triazol-1-yl)phenyl]methyl}acetamide
• Synonyms: 2-[1-(2,3-difluorobenzyl)-3-oxo-2-piperazinyl]-N-[2-(1H-1,2,4-triazol-1-yl)benzyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.728663
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2670923
• LogD (pH = 7.4): 1.3888913
• Log P: 1.390696
• Molar Refractivity: 115.2646 cm^3
• Polarizability: 43.444668 Å^3
• Polar Surface Area: 92.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.59
• LOG S: -1.76
• Polar Surface Area: 92.15 Å^2
• Rotatable Bonds: 7