1-(piperazin-1-yl)-2-(pyridin-4-yl)ethan-1-one

• ChemBase ID: 248881
• Molecular Formular: C11H15N3O
• Molecular Mass: 205.2563
• Monoisotopic Mass: 205.12151212
• SMILES: C(=O)(N1CCNCC1)Cc1ccncc1
• Canonical SMILES: O=C(N1CCNCC1)Cc1ccncc1
• InChI: InChI=1S/C11H15N3O/c15-11(14-7-5-13-6-8-14)9-10-1-3-12-4-2-10/h1-4,13H,5-9H2
• InChIKey: ZLAKUVGKAHNZGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(piperazin-1-yl)-2-(pyridin-4-yl)ethan-1-one
• IUPAC Traditional name: 1-(piperazin-1-yl)-2-(pyridin-4-yl)ethanone
• Synonyms: 1-(piperazin-1-yl)-2-(pyridin-4-yl)ethan-1-one

Database IDs

• MDL Number: MFCD09729568
• PubChem SID: 164304791
• PubChem CID: 11447066

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.8904018
• LogD (pH = 7.4): -1.0647112
• Log P: -0.50219715
• Molar Refractivity: 57.5797 cm^3
• Polarizability: 22.480652 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.266

Product Information

• Purity: 95%