1-[(tert-butoxy)carbonyl]-4-{[2-(pyridin-4-yl)phenyl]methyl}piperidine-4-carboxylic acid

• ChemBase ID: 62180
• Molecular Formular: C23H28N2O4
• Molecular Mass: 396.47942
• Monoisotopic Mass: 396.20490739
• SMILES: C(=O)(N1CCC(C(=O)O)(Cc2c(c3ccncc3)cccc2)CC1)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC(CC1)(Cc1ccccc1c1ccncc1)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C23H28N2O4/c1-22(2,3)29-21(28)25-14-10-23(11-15-25,20(26)27)16-18-6-4-5-7-19(18)17-8-12-24-13-9-17/h4-9,12-13H,10-11,14-16H2,1-3H3,(H,26,27)
• InChIKey: LDJIIHWXHNJGNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(tert-butoxy)carbonyl]-4-{[2-(pyridin-4-yl)phenyl]methyl}piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(tert-butoxycarbonyl)-4-{[2-(pyridin-4-yl)phenyl]methyl}piperidine-4-carboxylic acid
• Synonyms: 4-(2-Pyridin-4-yl-benzyl)-piperidine-1,4-dicarboxylic acid mono-tert-butyl ester

Database IDs

• MDL Number: MFCD21605819
• PubChem SID: 162027919
• PubChem CID: 66509298

CALCULATED PROPERTIES

• Acid pKa: 4.2957406
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.572751
• LogD (pH = 7.4): 0.9084593
• Log P: 2.8458874
• Molar Refractivity: 110.2467 cm^3
• Polarizability: 44.151356 Å^3
• Polar Surface Area: 79.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false