1-benzyl-4-(5-bromo-4-methylpyridin-2-yl)piperazine

• ChemBase ID: 48299
• Molecular Formular: C17H20BrN3
• Molecular Mass: 346.2648
• Monoisotopic Mass: 345.08405966
• SMILES: c1(N2CCN(Cc3ccccc3)CC2)ncc(c(c1)C)Br
• Canonical SMILES: Cc1cc(ncc1Br)N1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C17H20BrN3/c1-14-11-17(19-12-16(14)18)21-9-7-20(8-10-21)13-15-5-3-2-4-6-15/h2-6,11-12H,7-10,13H2,1H3
• InChIKey: HGMURYNQWQEWPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-4-(5-bromo-4-methylpyridin-2-yl)piperazine
• IUPAC Traditional name: 1-benzyl-4-(5-bromo-4-methylpyridin-2-yl)piperazine
• Synonyms: 1-Benzyl-4-(5-bromo-4-methyl-2-pyridinyl)-piperazine

Database IDs

• MDL Number: MFCD13561799
• PubChem SID: 162053062
• PubChem CID: 53408268

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0264778
• LogD (pH = 7.4): 3.7783687
• Log P: 4.3118415
• Molar Refractivity: 91.9699 cm^3
• Polarizability: 34.61315 Å^3
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false