tert-butyl 4-(piperidin-4-yl)piperazine-1-carboxylate

• ChemBase ID: 294021
• Molecular Formular: C14H27N3O2
• Molecular Mass: 269.38308
• Monoisotopic Mass: 269.21032712
• SMILES: O=C(N1CCN(C2CCNCC2)CC1)OC(C)(C)C
• Canonical SMILES: O=C(N1CCN(CC1)C1CCNCC1)OC(C)(C)C
• InChI: InChI=1S/C14H27N3O2/c1-14(2,3)19-13(18)17-10-8-16(9-11-17)12-4-6-15-7-5-12/h12,15H,4-11H2,1-3H3
• InChIKey: IMFPSYLOYADSFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(piperidin-4-yl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(piperidin-4-yl)piperazine-1-carboxylate
• Synonyms: tert-Butyl 4-(piperidin-4-yl)piperazine-1-carboxylate

Database IDs

• CAS Number: 205059-24-1
• PubChem SID: 180679552
• PubChem CID: 17750356

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.3329244
• LogD (pH = 7.4): -2.1298583
• Log P: 0.5811924
• Molar Refractivity: 75.895 cm^3
• Polarizability: 30.013216 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%