potassium 3-[4-(oxolane-2-carbonyl)piperazin-1-yl]propanoate

• ChemBase ID: 271825
• Molecular Formular: C12H19KN2O4
• Molecular Mass: 294.38856
• Monoisotopic Mass: 294.09818878
• SMILES: C(=O)(N1CCN(CCC(=O)[O-])CC1)C1OCCC1.[K+]
• Canonical SMILES: [O-]C(=O)CCN1CCN(CC1)C(=O)C1CCCO1.[K+]
• InChI: InChI=1S/C12H20N2O4.K/c15-11(16)3-4-13-5-7-14(8-6-13)12(17)10-2-1-9-18-10;/h10H,1-9H2,(H,15,16);/q;+1/p-1
• InChIKey: KGTAAVZVNZYEAG-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 3-[4-(oxolane-2-carbonyl)piperazin-1-yl]propanoate
• IUPAC Traditional name: potassium 3-[4-(oxolane-2-carbonyl)piperazin-1-yl]propanoate
• Synonyms: potassium 3-{4-[(oxolan-2-yl)carbonyl]piperazin-1-yl}propanoate

Database IDs

• MDL Number: MFCD18089433
• PubChem SID: 164327735
• PubChem CID: 50987177

CALCULATED PROPERTIES

• Acid pKa: 3.2515244
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -3.236494
• LogD (pH = 7.4): -3.5229123
• Log P: -3.2367773
• Molar Refractivity: 75.6702 cm^3
• Polarizability: 25.2866 Å^3
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.553

Product Information

• Purity: 95%