3-(butan-2-yl)-1-[(6-methylpyridin-3-yl)methyl]piperazine

• ChemBase ID: 241864
• Molecular Formular: C15H25N3
• Molecular Mass: 247.3791
• Monoisotopic Mass: 247.20484782
• SMILES: N1(CC(NCC1)C(CC)C)Cc1cnc(cc1)C
• Canonical SMILES: CCC(C1NCCN(C1)Cc1ccc(nc1)C)C
• InChI: InChI=1S/C15H25N3/c1-4-12(2)15-11-18(8-7-16-15)10-14-6-5-13(3)17-9-14/h5-6,9,12,15-16H,4,7-8,10-11H2,1-3H3
• InChIKey: ZLVXMRWSDDVRFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(butan-2-yl)-1-[(6-methylpyridin-3-yl)methyl]piperazine
• IUPAC Traditional name: 1-[(6-methylpyridin-3-yl)methyl]-3-(sec-butyl)piperazine
• Synonyms: 3-(butan-2-yl)-1-[(6-methylpyridin-3-yl)methyl]piperazine

Database IDs

• MDL Number: MFCD21452113
• PubChem SID: 164297774
• PubChem CID: 64952592

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2889726
• LogD (pH = 7.4): -0.14969376
• Log P: 2.041051
• Molar Refractivity: 75.8061 cm^3
• Polarizability: 30.12244 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.853

Product Information

• Purity: 95%