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

• ChemBase ID: 438788
• Molecular Formular: C17H24FN3O3
• Molecular Mass: 337.3891632
• Monoisotopic Mass: 337.18016986
• SMILES: C(C1N(Cc2cc(F)ccc2)CCNC1=O)C(=O)N(CCO)CC
• Canonical SMILES: OCCN(C(=O)CC1C(=O)NCCN1Cc1cccc(c1)F)CC
• InChI: InChI=1S/C17H24FN3O3/c1-2-20(8-9-22)16(23)11-15-17(24)19-6-7-21(15)12-13-4-3-5-14(18)10-13/h3-5,10,15,22H,2,6-9,11-12H2,1H3,(H,19,24)
• InChIKey: AVUIIOLFRCSQCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.526755
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.49148193
• LogD (pH = 7.4): 0.002685756
• Log P: 0.014604129
• Molar Refractivity: 88.8374 cm^3
• Polarizability: 34.130943 Å^3
• Polar Surface Area: 72.88 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: 1.75
• LOG S: -0.37
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 6