2-{1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetic acid

• ChemBase ID: 21529
• Molecular Formular: C15H20N2O4
• Molecular Mass: 292.3303
• Monoisotopic Mass: 292.14230713
• SMILES: N1(C(C(=O)NCC1)CC(=O)O)Cc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)CN1CCNC(=O)C1CC(=O)O
• InChI: InChI=1S/C15H20N2O4/c1-2-21-12-5-3-11(4-6-12)10-17-8-7-16-15(20)13(17)9-14(18)19/h3-6,13H,2,7-10H2,1H3,(H,16,20)(H,18,19)
• InChIKey: UFAPTAYBYWFFKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetic acid
• IUPAC Traditional name: {1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetic acid
• Synonyms: 2-[1-(4-Ethoxybenzyl)-3-oxo-2-piperazinyl]-acetic acid; [1-(4-ethoxybenzyl)-3-oxo-2-piperazinyl]acetic acid

Database IDs

• MDL Number: MFCD05666718
• PubChem SID: 160984836
• PubChem CID: 2986329

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.15
• LOG S: -2.77
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 6

JChem

• Acid pKa: 3.1757443
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6873277
• LogD (pH = 7.4): -2.4043248
• Log P: -1.6643863
• Molar Refractivity: 77.1763 cm^3
• Polarizability: 30.125668 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false