2-(piperazin-1-yl)-1-(piperidin-1-yl)ethan-1-one

• ChemBase ID: 31658
• Molecular Formular: C11H21N3O
• Molecular Mass: 211.30394
• Monoisotopic Mass: 211.16846231
• SMILES: C(=O)(N1CCCCC1)CN1CCNCC1
• Canonical SMILES: O=C(N1CCCCC1)CN1CCNCC1
• InChI: InChI=1S/C11H21N3O/c15-11(14-6-2-1-3-7-14)10-13-8-4-12-5-9-13/h12H,1-10H2
• InChIKey: PCHXUJGLAFXWIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperazin-1-yl)-1-(piperidin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-(piperazin-1-yl)-1-(piperidin-1-yl)ethanone
• Synonyms: 2-Piperazin-1-yl-1-piperidin-1-yl-ethanone; 1-(Piperidinecarbonylmethyl)piperazine 97%; 1-(2-oxo-2-piperidin-1-ylethyl)piperazine

Database IDs

• CAS Number: 70558-13-3
• MDL Number: MFCD01075233
• PubChem SID: 160994965
• PubChem CID: 2760439

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.4058914
• LogD (pH = 7.4): -1.9036238
• Log P: -0.37699994
• Molar Refractivity: 60.5857 cm^3
• Polarizability: 23.793373 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83 - 85°C
• Boiling Point: 150-152°C
• Hydrophobicity(logP): 0.376

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%