N-butyl-2-(piperazin-1-yl)acetamide

• ChemBase ID: 247821
• Molecular Formular: C10H21N3O
• Molecular Mass: 199.29324
• Monoisotopic Mass: 199.16846231
• SMILES: N1(CC(=O)NCCCC)CCNCC1
• Canonical SMILES: CCCCNC(=O)CN1CCNCC1
• InChI: InChI=1S/C10H21N3O/c1-2-3-4-12-10(14)9-13-7-5-11-6-8-13/h11H,2-9H2,1H3,(H,12,14)
• InChIKey: VNMUJPPKLVSAAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-2-(piperazin-1-yl)acetamide
• IUPAC Traditional name: N-butyl-2-(piperazin-1-yl)acetamide
• Synonyms: N-butyl-2-piperazin-1-ylacetamide

Database IDs

• MDL Number: MFCD06655479
• PubChem SID: 164303731
• PubChem CID: 2560619

CALCULATED PROPERTIES

• Acid pKa: 16.074678
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.153266
• LogD (pH = 7.4): -1.6514192
• Log P: -0.12714311
• Molar Refractivity: 57.4206 cm^3
• Polarizability: 22.680025 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 32 - 34°C
• Hydrophobicity(logP): 0.619

Product Information

• Purity: 95%