1-benzyl-4-{[(1,2,3,4,5,6-13C6)phenyl]amino}piperidine-4-carboxylic acid

• ChemBase ID: 176408
• Molecular Formular: C19H22N2O2
• Molecular Mass: 316.34610903
• Monoisotopic Mass: 316.18825698
• SMILES: [13cH]1[13cH][13cH][13c]([13cH][13cH]1)NC1(CCN(CC1)Cc1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)C1(CCN(CC1)Cc1ccccc1)N[13c]1[13cH][13cH][13cH][13cH][13cH]1
• InChI: InChI=1S/C19H22N2O2/c22-18(23)19(20-17-9-5-2-6-10-17)11-13-21(14-12-19)15-16-7-3-1-4-8-16/h1-10,20H,11-15H2,(H,22,23)/i2+1,5+1,6+1,9+1,10+1,17+1
• InChIKey: YFSCBWDAVTYIMM-IPTBCTDGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-4-{[(1,2,3,4,5,6-^1^3C₆)phenyl]amino}piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-benzyl-4-[(1,2,3,4,5,6-^1^3C₆)phenylamino]piperidine-4-carboxylic acid
• Synonyms: 1-Benzyl-4-[(phenyl-13C6)-amino]piperidine-4-carboxylic Acid; 4-(Anilino-13C6)-1-benzylpiperidine-4-carboxylic Acid; NSC 73748-13C6; 4-(Phenyl-13C6-amino]-1-benzyl-4-piperidinecarboxylic Acid

Database IDs

• PubChem SID: 164232318
• PubChem CID: 45040222

CALCULATED PROPERTIES

• Acid pKa: 4.003213
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.1638475
• LogD (pH = 7.4): 0.16644828
• Log P: 0.17160124
• Molar Refractivity: 92.4399 cm^3
• Polarizability: 35.26526 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dimethyl Sulfoxide; Methanol
• Apperance: Grey Solid

DETAILS

Toronto Research Chemicals - P307492

A labelled piperidine derivative as potential analgesic agents.

REFERENCES

• France, C., et al.: J. Pharmacol. Exp. Ther., 274, 17 (1995)
• Carson, R., et al.: Nucl. Med. Biol., 27, 493 (1995)
• Ravert, H., et al.: Curr. Pharm. Des., 10, 759 (2004)