2-(4-cyclohexyl-3-oxopiperazin-1-yl)acetic acid

• ChemBase ID: 802566
• Molecular Formular: C12H20N2O3
• Molecular Mass: 240.2988
• Monoisotopic Mass: 240.14739251
• SMILES: C(C(=O)O)N1CC(=O)N(CC1)C1CCCCC1
• Canonical SMILES: OC(=O)CN1CCN(C(=O)C1)C1CCCCC1
• InChI: InChI=1S/C12H20N2O3/c15-11-8-13(9-12(16)17)6-7-14(11)10-4-2-1-3-5-10/h10H,1-9H2,(H,16,17)
• InChIKey: WJJSMWWGUNCVET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-cyclohexyl-3-oxopiperazin-1-yl)acetic acid
• IUPAC Traditional name: (4-cyclohexyl-3-oxopiperazin-1-yl)acetic acid
• Synonyms: (4-CYCLOHEXYL-3-OXO-PIPERAZIN-1-YL)-ACETIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.1755323
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0459557
• LogD (pH = 7.4): -2.5833578
• Log P: -0.7217803
• Molar Refractivity: 62.8181 cm^3
• Polarizability: 24.665415 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%