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

• ChemBase ID: 21595
• Molecular Formular: C14H18N2O4
• Molecular Mass: 278.30372
• Monoisotopic Mass: 278.12665707
• SMILES: N1(C(C(=O)NCC1)CC(=O)O)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1CCNC(=O)C1CC(=O)O
• InChI: InChI=1S/C14H18N2O4/c1-20-12-5-3-2-4-10(12)9-16-7-6-15-14(19)11(16)8-13(17)18/h2-5,11H,6-9H2,1H3,(H,15,19)(H,17,18)
• InChIKey: XACYTACCRYOQML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(2-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetic acid
• IUPAC Traditional name: {1-[(2-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetic acid
• Synonyms: [1-(2-methoxybenzyl)-3-oxo-2-piperazinyl]acetic acid; 2-[1-(2-Methoxybenzyl)-3-oxo-2-piperazinyl]-acetic acid

Database IDs

• MDL Number: MFCD05666757
• PubChem SID: 160984902
• PubChem CID: 2997240

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.38
• LOG S: -2.22
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 5

JChem

• Acid pKa: 3.3160813
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.8697933
• LogD (pH = 7.4): -2.738292
• Log P: -1.8342543
• Molar Refractivity: 72.4277 cm^3
• Polarizability: 28.293224 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false