1-(pyridine-3-carbonyl)piperazine

• ChemBase ID: 260094
• Molecular Formular: C10H13N3O
• Molecular Mass: 191.22972
• Monoisotopic Mass: 191.10586205
• SMILES: C(=O)(N1CCNCC1)c1cnccc1
• Canonical SMILES: O=C(c1cccnc1)N1CCNCC1
• InChI: InChI=1S/C10H13N3O/c14-10(9-2-1-3-12-8-9)13-6-4-11-5-7-13/h1-3,8,11H,4-7H2
• InChIKey: VYSFCBZMPSKWOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridine-3-carbonyl)piperazine
• IUPAC Traditional name: 1-(pyridine-3-carbonyl)piperazine
• Synonyms: 1-(pyridin-3-ylcarbonyl)piperazine

Database IDs

• CAS Number: 39640-08-9
• MDL Number: MFCD01909590
• PubChem SID: 164316004
• PubChem CID: 770194

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.761309
• LogD (pH = 7.4): -1.0425458
• Log P: -0.48236254
• Molar Refractivity: 53.5283 cm^3
• Polarizability: 20.42974 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.343

Product Information

• Purity: 95%