tert-butyl 4-[2-oxo-3-(pyridin-4-yl)propyl]piperidine-1-carboxylate

• ChemBase ID: 797752
• Molecular Formular: C18H26N2O3
• Molecular Mass: 318.41064
• Monoisotopic Mass: 318.1943427
• SMILES: C1(CCN(CC1)C(=O)OC(C)(C)C)CC(=O)Cc1ccncc1
• Canonical SMILES: O=C(Cc1ccncc1)CC1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C18H26N2O3/c1-18(2,3)23-17(22)20-10-6-15(7-11-20)13-16(21)12-14-4-8-19-9-5-14/h4-5,8-9,15H,6-7,10-13H2,1-3H3
• InChIKey: INGVBPVHEQQZKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-[2-oxo-3-(pyridin-4-yl)propyl]piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-[2-oxo-3-(pyridin-4-yl)propyl]piperidine-1-carboxylate
• Synonyms: 1-Boc-4-(2-oxo-3-pyridin-4-yl-propyl)-piperidine

Database IDs

• CAS Number: 271577-10-7

CALCULATED PROPERTIES

• Acid pKa: 14.596835
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1845355
• LogD (pH = 7.4): 2.2966275
• Log P: 2.2983196
• Molar Refractivity: 88.7616 cm^3
• Polarizability: 34.616302 Å^3
• Polar Surface Area: 59.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%