1-(5-bromo-6-methoxypyridin-2-yl)-4-[(3,4-dimethoxyphenyl)methyl]piperazine

• ChemBase ID: 128585
• Molecular Formular: C19H24BrN3O3
• Molecular Mass: 422.31616
• Monoisotopic Mass: 421.10010364
• SMILES: Brc1ccc(nc1OC)N1CCN(CC1)Cc1cc(OC)c(cc1)OC
• Canonical SMILES: COc1cc(ccc1OC)CN1CCN(CC1)c1ccc(c(n1)OC)Br
• InChI: InChI=1S/C19H24BrN3O3/c1-24-16-6-4-14(12-17(16)25-2)13-22-8-10-23(11-9-22)18-7-5-15(20)19(21-18)26-3/h4-7,12H,8-11,13H2,1-3H3
• InChIKey: VAKYVNYLCIABRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-bromo-6-methoxypyridin-2-yl)-4-[(3,4-dimethoxyphenyl)methyl]piperazine
• IUPAC Traditional name: 1-(5-bromo-6-methoxypyridin-2-yl)-4-[(3,4-dimethoxyphenyl)methyl]piperazine
• Synonyms: NGD-4715

Database IDs

• CAS Number: 476322-70-0
• PubChem SID: 162222892
• PubChem CID: 9866893
• Wikipedia Title: NGD-4715

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.4231207
• LogD (pH = 7.4): 3.7780497
• Log P: 3.919864
• Molar Refractivity: 106.6318 cm^3
• Polarizability: 40.502808 Å^3
• Polar Surface Area: 47.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true