tert-butyl 3-[(piperidin-3-yl)carbamoyl]piperidine-1-carboxylate

• ChemBase ID: 260319
• Molecular Formular: C16H29N3O3
• Molecular Mass: 311.41976
• Monoisotopic Mass: 311.2208918
• SMILES: C(=O)(N1CC(C(=O)NC2CNCCC2)CCC1)OC(C)(C)C
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)OC(C)(C)C)NC1CCCNC1
• InChI: InChI=1S/C16H29N3O3/c1-16(2,3)22-15(21)19-9-5-6-12(11-19)14(20)18-13-7-4-8-17-10-13/h12-13,17H,4-11H2,1-3H3,(H,18,20)
• InChIKey: IMRAFYPVKALUBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-[(piperidin-3-yl)carbamoyl]piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-[(piperidin-3-yl)carbamoyl]piperidine-1-carboxylate
• Synonyms: tert-butyl 3-(piperidin-3-ylcarbamoyl)piperidine-1-carboxylate

Database IDs

• MDL Number: MFCD09812879
• PubChem SID: 164316229
• PubChem CID: 24689383

CALCULATED PROPERTIES

• LogD (pH = 5.5): -2.338524
• LogD (pH = 7.4): -1.25872
• Log P: 0.8372273
• Molar Refractivity: 84.5709 cm^3
• Polarizability: 33.397778 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.732071
• H Acceptors: 3
• H Donor: 2

PROPERTIES

Physical Property

• Melting Point: 116 - 118°C
• Hydrophobicity(logP): 2.181

Product Information

• Purity: 95%