2-{1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(2-fluorophenyl)ethyl]acetamide

• ChemBase ID: 376787
• Molecular Formular: C21H22F3N3O2
• Molecular Mass: 405.4134896
• Monoisotopic Mass: 405.16641162
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1c(F)cccc1)Cc1cc(c(cc1)F)F
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(c(c1)F)F)NCCc1ccccc1F
• InChI: InChI=1S/C21H22F3N3O2/c22-16-4-2-1-3-15(16)7-8-25-20(28)12-19-21(29)26-9-10-27(19)13-14-5-6-17(23)18(24)11-14/h1-6,11,19H,7-10,12-13H2,(H,25,28)(H,26,29)
• InChIKey: VXJSLYNVFWSDSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.21199
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2474415
• LogD (pH = 7.4): 2.420009
• Log P: 2.4227602
• Molar Refractivity: 102.7002 cm^3
• Polarizability: 38.80385 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.35
• LOG S: -3.04
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 7