1-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]piperazine

• ChemBase ID: 122387
• Molecular Formular: C13H21N3O
• Molecular Mass: 235.32534
• Monoisotopic Mass: 235.16846231
• SMILES: c1(c(ncc(c1OC)C)CN1CCNCC1)C
• Canonical SMILES: COc1c(C)cnc(c1C)CN1CCNCC1
• InChI: InChI=1S/C13H21N3O/c1-10-8-15-12(11(2)13(10)17-3)9-16-6-4-14-5-7-16/h8,14H,4-7,9H2,1-3H3
• InChIKey: CVJKWQOZSOWYEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]piperazine
• IUPAC Traditional name: 1-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]piperazine
• Synonyms: 1-((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)piperazine

Database IDs

• PubChem SID: 162216740
• PubChem CID: 16394908

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.9619524
• LogD (pH = 7.4): -0.7518162
• Log P: 1.1116852
• Molar Refractivity: 69.2226 cm^3
• Polarizability: 27.007282 Å^3
• Polar Surface Area: 37.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true