1-[1-(pyridin-3-yl)ethyl]piperazine

• ChemBase ID: 275104
• Molecular Formular: C11H17N3
• Molecular Mass: 191.27278
• Monoisotopic Mass: 191.14224756
• SMILES: N1(C(c2cnccc2)C)CCNCC1
• Canonical SMILES: CC(c1cccnc1)N1CCNCC1
• InChI: InChI=1S/C11H17N3/c1-10(11-3-2-4-13-9-11)14-7-5-12-6-8-14/h2-4,9-10,12H,5-8H2,1H3
• InChIKey: WFGSMKXGZGMERW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(pyridin-3-yl)ethyl]piperazine
• IUPAC Traditional name: 1-[1-(pyridin-3-yl)ethyl]piperazine
• Synonyms: 1-[1-(pyridin-3-yl)ethyl]piperazine

Database IDs

• MDL Number: MFCD05189138
• PubChem SID: 164331014
• PubChem CID: 4584412

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.6170835
• LogD (pH = 7.4): -1.274621
• Log P: 0.5776168
• Molar Refractivity: 57.618 cm^3
• Polarizability: 22.816727 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.687

Product Information

• Purity: 95%