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

• ChemBase ID: 21606
• Molecular Formular: C15H20N2O5
• Molecular Mass: 308.3297
• Monoisotopic Mass: 308.13722175
• SMILES: N1(C(C(=O)NCC1)CC(=O)O)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CN1CCNC(=O)C1CC(=O)O
• InChI: InChI=1S/C15H20N2O5/c1-21-12-4-3-10(7-13(12)22-2)9-17-6-5-16-15(20)11(17)8-14(18)19/h3-4,7,11H,5-6,8-9H2,1-2H3,(H,16,20)(H,18,19)
• InChIKey: FDEWUQADCXNEKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetic acid
• IUPAC Traditional name: {1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetic acid
• Synonyms: [1-(3,4-dimethoxybenzyl)-3-oxo-2-piperazinyl]acetic acid; 2-[1-(3,4-Dimethoxybenzyl)-3-oxo-2-piperazinyl]-acetic acid

Database IDs

• MDL Number: MFCD05666777
• PubChem SID: 160984913
• PubChem CID: 2997319

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8736475
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.2020447
• LogD (pH = 7.4): -3.0745242
• Log P: -2.1344287
• Molar Refractivity: 78.8909 cm^3
• Polarizability: 30.839424 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