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

• ChemBase ID: 318765
• Molecular Formular: C17H23FN4O3
• Molecular Mass: 350.3879232
• Monoisotopic Mass: 350.17541884
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCNC(=O)C)Cc1cc(F)ccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc(c1)F)NCCNC(=O)C
• InChI: InChI=1S/C17H23FN4O3/c1-12(23)19-5-6-20-16(24)10-15-17(25)21-7-8-22(15)11-13-3-2-4-14(18)9-13/h2-4,9,15H,5-8,10-11H2,1H3,(H,19,23)(H,20,24)(H,21,25)
• InChIKey: MLVMGHBQLDDMPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.326464
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.3654004
• LogD (pH = 7.4): -0.86605173
• Log P: -0.8539151
• Molar Refractivity: 90.2934 cm^3
• Polarizability: 34.747433 Å^3
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -1.59
• LOG S: -1.71
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 7