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

• ChemBase ID: 117737
• Molecular Formular: C12H23N3O
• Molecular Mass: 225.33052
• Monoisotopic Mass: 225.18411237
• SMILES: C(=O)(NCCN1CCNCC1)C1CCCC1
• Canonical SMILES: O=C(C1CCCC1)NCCN1CCNCC1
• InChI: InChI=1S/C12H23N3O/c16-12(11-3-1-2-4-11)14-7-10-15-8-5-13-6-9-15/h11,13H,1-10H2,(H,14,16)
• InChIKey: IGEINSVJGDZMFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12084198
• PubChem SID: 162105805
• PubChem CID: 43600321

CALCULATED PROPERTIES

• Acid pKa: 16.138313
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.7872145
• LogD (pH = 7.4): -1.4697355
• Log P: 0.34503746
• Molar Refractivity: 64.7383 cm^3
• Polarizability: 25.634712 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.088
• Hydrophobicity(logP): 0.591

Product Information

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