tert-butyl 4-[2-(pyridin-4-yl)acetyl]piperidine-1-carboxylate

• ChemBase ID: 812873
• Molecular Formular: C17H24N2O3
• Molecular Mass: 304.38406
• Monoisotopic Mass: 304.17869264
• SMILES: C1(CCN(CC1)C(=O)OC(C)(C)C)C(=O)Cc1ccncc1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)OC(C)(C)C)Cc1ccncc1
• InChI: InChI=1S/C17H24N2O3/c1-17(2,3)22-16(21)19-10-6-14(7-11-19)15(20)12-13-4-8-18-9-5-13/h4-5,8-9,14H,6-7,10-12H2,1-3H3
• InChIKey: GJMISORDKLUHSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-[2-(pyridin-4-yl)acetyl]piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-[2-(pyridin-4-yl)acetyl]piperidine-1-carboxylate
• Synonyms: 1-BOC-4-(2-PYRIDIN-4-YL-ACETYL)-PIPERIDINE

Database IDs

• CAS Number: 885269-79-4

CALCULATED PROPERTIES

• Acid pKa: 14.431575
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9959371
• LogD (pH = 7.4): 2.108026
• Log P: 2.109718
• Molar Refractivity: 84.1865 cm^3
• Polarizability: 32.77779 Å^3
• Polar Surface Area: 59.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%