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

• ChemBase ID: 117736
• Molecular Formular: C11H21N3O
• Molecular Mass: 211.30394
• Monoisotopic Mass: 211.16846231
• SMILES: C(=O)(NCCN1CCNCC1)C1CCC1
• Canonical SMILES: O=C(C1CCC1)NCCN1CCNCC1
• InChI: InChI=1S/C11H21N3O/c15-11(10-2-1-3-10)13-6-9-14-7-4-12-5-8-14/h10,12H,1-9H2,(H,13,15)
• InChIKey: JEMAAFAEQNSYAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12084197
• PubChem SID: 162107190
• PubChem CID: 43600320

CALCULATED PROPERTIES

• Acid pKa: 16.097672
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.231783
• LogD (pH = 7.4): -1.9143041
• Log P: -0.09953121
• Molar Refractivity: 60.1373 cm^3
• Polarizability: 23.793373 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.53
• Hydrophobicity(logP): 0.032

Product Information

• Purity: 95%; 95+%
• Salt Data: 2 HCl