tert-butyl 4-(piperidine-3-carbonyl)piperazine-1-carboxylate

• ChemBase ID: 261917
• Molecular Formular: C15H27N3O3
• Molecular Mass: 297.39318
• Monoisotopic Mass: 297.20524174
• SMILES: C(=O)(N1CCN(C(=O)C2CNCCC2)CC1)OC(C)(C)C
• Canonical SMILES: O=C(N1CCN(CC1)C(=O)OC(C)(C)C)C1CCCNC1
• InChI: InChI=1S/C15H27N3O3/c1-15(2,3)21-14(20)18-9-7-17(8-10-18)13(19)12-5-4-6-16-11-12/h12,16H,4-11H2,1-3H3
• InChIKey: CGBRVCPIVDANCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(piperidine-3-carbonyl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(piperidine-3-carbonyl)piperazine-1-carboxylate
• Synonyms: tert-butyl 4-(piperidin-3-ylcarbonyl)piperazine-1-carboxylate

Database IDs

• MDL Number: MFCD12913028
• PubChem SID: 164317827
• PubChem CID: 45791931

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.7621822
• LogD (pH = 7.4): -1.74375
• Log P: 0.42381385
• Molar Refractivity: 80.2874 cm^3
• Polarizability: 31.562395 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 2.007

Product Information

• Purity: 95%