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

• ChemBase ID: 766377
• Molecular Formular: C15H20N2O4
• Molecular Mass: 292.3303
• Monoisotopic Mass: 292.14230713
• SMILES: N1(C(C(=O)NCC1)CC(=O)O)Cc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1CN1CCNC(=O)C1CC(=O)O
• InChI: InChI=1S/C15H20N2O4/c1-2-21-13-6-4-3-5-11(13)10-17-8-7-16-15(20)12(17)9-14(18)19/h3-6,12H,2,7-10H2,1H3,(H,16,20)(H,18,19)
• InChIKey: QNWLBHGTCVOKES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2188234
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5362954
• LogD (pH = 7.4): -2.4332776
• Log P: -1.491748
• Molar Refractivity: 77.1763 cm^3
• Polarizability: 30.125902 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

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