N-[(3,5-difluorophenyl)methyl]-2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]acetamide

• ChemBase ID: 694711
• Molecular Formular: C18H19F2N3O2S
• Molecular Mass: 379.4241664
• Monoisotopic Mass: 379.1166043
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1cc(cc(c1)F)F)Cc1sccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccs1)NCc1cc(F)cc(c1)F
• InChI: InChI=1S/C18H19F2N3O2S/c19-13-6-12(7-14(20)8-13)10-22-17(24)9-16-18(25)21-3-4-23(16)11-15-2-1-5-26-15/h1-2,5-8,16H,3-4,9-11H2,(H,21,25)(H,22,24)
• InChIKey: PONMEMAVHFUNRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,5-difluorophenyl)methyl]-2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]acetamide
• IUPAC Traditional name: N-[(3,5-difluorophenyl)methyl]-2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]acetamide
• Synonyms: N-(3,5-difluorobenzyl)-2-[3-oxo-1-(2-thienylmethyl)-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.644731
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.88140994
• LogD (pH = 7.4): 1.854638
• Log P: 1.9042785
• Molar Refractivity: 94.6187 cm^3
• Polarizability: 35.971893 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.75
• LOG S: -2.38
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6