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

• ChemBase ID: 397770
• Molecular Formular: C14H18N2O4
• Molecular Mass: 278.30372
• Monoisotopic Mass: 278.12665707
• SMILES: N1(C(C(=O)NCC1)CC(=O)O)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CCNC(=O)C1CC(=O)O
• InChI: InChI=1S/C14H18N2O4/c1-20-11-4-2-3-10(7-11)9-16-6-5-15-14(19)12(16)8-13(17)18/h2-4,7,12H,5-6,8-9H2,1H3,(H,15,19)(H,17,18)
• InChIKey: OPMAEQDSWAYZPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.141949
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.0430741
• LogD (pH = 7.4): -2.7828953
• Log P: -2.0167308
• Molar Refractivity: 72.4277 cm^3
• Polarizability: 28.293022 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

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