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

• ChemBase ID: 561721
• Molecular Formular: C20H22F2N4O2
• Molecular Mass: 388.4110864
• Monoisotopic Mass: 388.1710824
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1cnccc1)Cc1cc(c(cc1)F)F
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(c(c1)F)F)NCCc1cccnc1
• InChI: InChI=1S/C20H22F2N4O2/c21-16-4-3-15(10-17(16)22)13-26-9-8-25-20(28)18(26)11-19(27)24-7-5-14-2-1-6-23-12-14/h1-4,6,10,12,18H,5,7-9,11,13H2,(H,24,27)(H,25,28)
• InChIKey: WUAQARVMIPKNPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.648796
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7961888
• LogD (pH = 7.4): 1.0583545
• Log P: 1.0623859
• Molar Refractivity: 100.3269 cm^3
• Polarizability: 38.200912 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.71
• LOG S: -2.2
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 7