1-[(tert-butoxy)carbonyl]-3-(pyridin-4-ylmethyl)piperidine-3-carboxylic acid

• ChemBase ID: 76353
• Molecular Formular: C17H24N2O4
• Molecular Mass: 320.38346
• Monoisotopic Mass: 320.17360726
• SMILES: N1(C(=O)OC(C)(C)C)CC(C(=O)O)(Cc2ccncc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)(Cc1ccncc1)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C17H24N2O4/c1-16(2,3)23-15(22)19-10-4-7-17(12-19,14(20)21)11-13-5-8-18-9-6-13/h5-6,8-9H,4,7,10-12H2,1-3H3,(H,20,21)
• InChIKey: JIPBPJZISZCBJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(tert-butoxy)carbonyl]-3-(pyridin-4-ylmethyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(tert-butoxycarbonyl)-3-(pyridin-4-ylmethyl)piperidine-3-carboxylic acid
• Synonyms: 1-[(tert-butyl)oxycarbonyl]-3-Pyridin-4-ylmethylpiperidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD04117730
• PubChem SID: 162041259
• PubChem CID: 3684905

CALCULATED PROPERTIES

• Acid pKa: 4.108582
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9273503
• LogD (pH = 7.4): -0.70616853
• Log P: 1.2136257
• Molar Refractivity: 84.9565 cm^3
• Polarizability: 33.245705 Å^3
• Polar Surface Area: 79.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true