3-propylpiperazin-2-one

• ChemBase ID: 245205
• Molecular Formular: C7H14N2O
• Molecular Mass: 142.19886
• Monoisotopic Mass: 142.11061308
• SMILES: C1(=O)NCCNC1CCC
• Canonical SMILES: CCCC1NCCNC1=O
• InChI: InChI=1S/C7H14N2O/c1-2-3-6-7(10)9-5-4-8-6/h6,8H,2-5H2,1H3,(H,9,10)
• InChIKey: XEYKZRANLMUCSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-propylpiperazin-2-one
• IUPAC Traditional name: 3-propylpiperazin-2-one
• Synonyms: 3-propylpiperazin-2-one

Database IDs

• MDL Number: MFCD16715585
• PubChem SID: 164301115
• PubChem CID: 62352457

CALCULATED PROPERTIES

• Acid pKa: 14.665891
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.7330897
• LogD (pH = 7.4): -0.19123253
• Log P: 0.06616865
• Molar Refractivity: 39.1468 cm^3
• Polarizability: 15.631624 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.779

Product Information

• Purity: 95%