tert-butyl 4-methyl-4-(4-methylpiperazin-1-yl)piperidine-1-carboxylate

• ChemBase ID: 66624
• Molecular Formular: C16H31N3O2
• Molecular Mass: 297.43624
• Monoisotopic Mass: 297.24162725
• SMILES: N1(CCC(CC1)(N1CCN(CC1)C)C)C(=O)OC(C)(C)C
• Canonical SMILES: CN1CCN(CC1)C1(C)CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H31N3O2/c1-15(2,3)21-14(20)18-8-6-16(4,7-9-18)19-12-10-17(5)11-13-19/h6-13H2,1-5H3
• InChIKey: BPRGPSLSNOQMJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-methyl-4-(4-methylpiperazin-1-yl)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-methyl-4-(4-methylpiperazin-1-yl)piperidine-1-carboxylate
• Synonyms: 1-Boc-4-Methyl-4-(4-methylpiperazin-1-yl)piperidine

Database IDs

• CAS Number: 864369-94-8
• MDL Number: MFCD09743702
• PubChem SID: 162032361
• PubChem CID: 46738265

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.8459345
• LogD (pH = 7.4): -0.17055285
• Log P: 1.244817
• Molar Refractivity: 85.8279 cm^3
• Polarizability: 33.694153 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%