N-[2-(piperazin-1-yl)ethyl]cyclohexanecarboxamide

• ChemBase ID: 117738
• Molecular Formular: C13H25N3O
• Molecular Mass: 239.3571
• Monoisotopic Mass: 239.19976244
• SMILES: C(=O)(NCCN1CCNCC1)C1CCCCC1
• Canonical SMILES: O=C(C1CCCCC1)NCCN1CCNCC1
• InChI: InChI=1S/C13H25N3O/c17-13(12-4-2-1-3-5-12)15-8-11-16-9-6-14-7-10-16/h12,14H,1-11H2,(H,15,17)
• InChIKey: OOJYUAZVGHSHRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(piperazin-1-yl)ethyl]cyclohexanecarboxamide
• IUPAC Traditional name: N-[2-(piperazin-1-yl)ethyl]cyclohexanecarboxamide
• Synonyms: N-(2-piperazin-1-ylethyl)cyclohexanecarboxamide dihydrochloride

Database IDs

• PubChem SID: 162107191
• PubChem CID: 4056005

CALCULATED PROPERTIES

• Acid pKa: 16.173954
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.3426468
• LogD (pH = 7.4): -1.0251669
• Log P: 0.7896061
• Molar Refractivity: 69.3393 cm^3
• Polarizability: 27.476744 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.354

Product Information

• Purity: 95+%
• Salt Data: 2 HCl