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

• ChemBase ID: 21550
• Molecular Formular: C15H20N2O5
• Molecular Mass: 308.3297
• Monoisotopic Mass: 308.13722175
• SMILES: N1(C(C(=O)NCC1)CC(=O)O)Cc1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(CN2CCNC(=O)C2CC(=O)O)cccc1OC
• InChI: InChI=1S/C15H20N2O5/c1-21-12-5-3-4-10(14(12)22-2)9-17-7-6-16-15(20)11(17)8-13(18)19/h3-5,11H,6-9H2,1-2H3,(H,16,20)(H,18,19)
• InChIKey: IVXJAXDNDTZWLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetic acid
• IUPAC Traditional name: {1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetic acid
• Synonyms: [1-(2,3-dimethoxybenzyl)-3-oxo-2-piperazinyl]acetic acid; 2-[1-(2,3-Dimethoxybenzyl)-3-oxo-2-piperazinyl]-acetic acid

Database IDs

• MDL Number: MFCD05666728
• PubChem SID: 160984857
• PubChem CID: 3161674

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.010494
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.051513
• LogD (pH = 7.4): -3.0544415
• Log P: -1.9566875
• Molar Refractivity: 78.8909 cm^3
• Polarizability: 30.839653 Å^3
• Polar Surface Area: 88.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.56
• LOG S: -2.28
• Polar Surface Area: 88.1 Å^2
• Rotatable Bonds: 6

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false