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

• ChemBase ID: 802567
• Molecular Formular: C13H22N2O3
• Molecular Mass: 254.32538
• Monoisotopic Mass: 254.16304257
• SMILES: C(C(=O)O)N1CC(=O)N(CC1)C1CCCCCC1
• Canonical SMILES: OC(=O)CN1CCN(C(=O)C1)C1CCCCCC1
• InChI: InChI=1S/C13H22N2O3/c16-12-9-14(10-13(17)18)7-8-15(12)11-5-3-1-2-4-6-11/h11H,1-10H2,(H,17,18)
• InChIKey: XGGWQCZIAQBSDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 3.132192
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6581495
• LogD (pH = 7.4): -2.1847427
• Log P: -0.31540906
• Molar Refractivity: 67.4191 cm^3
• Polarizability: 26.497253 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%