4-(4-tert-butylbenzoyl)piperidine hydrochloride

• ChemBase ID: 812018
• Molecular Formular: C16H24ClNO
• Molecular Mass: 281.82086
• Monoisotopic Mass: 281.15464207
• SMILES: Cl.C(=O)(C1CCNCC1)c1ccc(cc1)C(C)(C)C
• Canonical SMILES: O=C(c1ccc(cc1)C(C)(C)C)C1CCNCC1.Cl
• InChI: InChI=1S/C16H23NO.ClH/c1-16(2,3)14-6-4-12(5-7-14)15(18)13-8-10-17-11-9-13;/h4-7,13,17H,8-11H2,1-3H3;1H
• InChIKey: KUWXBTTYRJFQOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-tert-butylbenzoyl)piperidine hydrochloride
• IUPAC Traditional name: 4-(4-tert-butylbenzoyl)piperidine hydrochloride
• Synonyms: (4-TERT-BUTYL-PHENYL)-PIPERIDIN-4-YL-METHANONE HYDROCHLORIDE

Database IDs

• CAS Number: 42060-78-6

CALCULATED PROPERTIES

• Acid pKa: 16.701773
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.042530283
• LogD (pH = 7.4): 0.6122499
• Log P: 3.1795275
• Molar Refractivity: 75.5583 cm^3
• Polarizability: 29.54139 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%