5-{2-[2-(cyclohexyloxy)-2-oxoethyl]-3-oxopiperazin-1-yl}-5-oxopentanoic acid

• ChemBase ID: 21716
• Molecular Formular: C17H26N2O6
• Molecular Mass: 354.39814
• Monoisotopic Mass: 354.17908656
• SMILES: N1(C(C(=O)NCC1)CC(=O)OC1CCCCC1)C(=O)CCCC(=O)O
• Canonical SMILES: O=C(CC1C(=O)NCCN1C(=O)CCCC(=O)O)OC1CCCCC1
• InChI: InChI=1S/C17H26N2O6/c20-14(7-4-8-15(21)22)19-10-9-18-17(24)13(19)11-16(23)25-12-5-2-1-3-6-12/h12-13H,1-11H2,(H,18,24)(H,21,22)
• InChIKey: MEMBHURUESYFTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-[2-(cyclohexyloxy)-2-oxoethyl]-3-oxopiperazin-1-yl}-5-oxopentanoic acid
• IUPAC Traditional name: 5-{2-[2-(cyclohexyloxy)-2-oxoethyl]-3-oxopiperazin-1-yl}-5-oxopentanoic acid
• Synonyms: 5-{2-[2-(Cyclohexyloxy)-2-oxoethyl]-3-oxo-1-piperazinyl}-5-oxopentanoic acid

Database IDs

• MDL Number: MFCD05881363
• PubChem SID: 160985023
• PubChem CID: 3163981

CALCULATED PROPERTIES

• Acid pKa: 4.000939
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2267826
• LogD (pH = 7.4): -2.876731
• Log P: 0.28180397
• Molar Refractivity: 86.9007 cm^3
• Polarizability: 34.432743 Å^3
• Polar Surface Area: 113.01 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false