2-{1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetic acid

• ChemBase ID: 45345
• Molecular Formular: C15H20N2O5
• Molecular Mass: 308.3297
• Monoisotopic Mass: 308.13722175
• SMILES: N1(C(C(=O)NCC1)CC(=O)O)Cc1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(CN2CCNC(=O)C2CC(=O)O)cc(c1)OC
• InChI: InChI=1S/C15H20N2O5/c1-21-11-5-10(6-12(7-11)22-2)9-17-4-3-16-15(20)13(17)8-14(18)19/h5-7,13H,3-4,8-9H2,1-2H3,(H,16,20)(H,18,19)
• InChIKey: RXOCYZSKLDMEMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetic acid
• IUPAC Traditional name: {1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetic acid
• Synonyms: [1-(3,5-Dimethoxybenzyl)-3-oxo-2-piperazinyl]-acetic acid; [1-(3,5-dimethoxybenzyl)-3-oxo-2-piperazinyl]acetic acid

Database IDs

• MDL Number: MFCD05666727
• PubChem SID: 162050108
• PubChem CID: 2996868

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.59
• LOG S: -2.25
• Polar Surface Area: 88.1 Å^2
• Rotatable Bonds: 6

JChem

• Acid pKa: 2.8440151
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.2055387
• LogD (pH = 7.4): -3.0879138
• Log P: -2.1271415
• Molar Refractivity: 78.8909 cm^3
• Polarizability: 30.838009 Å^3
• Polar Surface Area: 88.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false