3-chloro-5-fluoro-N-{[1-({[2-(2H3)methyl(2H6)propan-2-yl]carbamoyl}methyl)piperidin-4-yl]methyl}benzamide hydrochloride

• ChemBase ID: 163259
• Molecular Formular: C19H28Cl2FN3O2
• Molecular Mass: 420.3489232
• Monoisotopic Mass: 419.15426073
• SMILES: c1c(cc(cc1Cl)F)C(=O)NCC1CCN(CC1)CC(=O)NC(C)(C)C.Cl
• Canonical SMILES: O=C(NC(C)(C)C)CN1CCC(CC1)CNC(=O)c1cc(F)cc(c1)Cl.Cl
• InChI: InChI=1S/C19H27ClFN3O2.ClH/c1-19(2,3)23-17(25)12-24-6-4-13(5-7-24)11-22-18(26)14-8-15(20)10-16(21)9-14;/h8-10,13H,4-7,11-12H2,1-3H3,(H,22,26)(H,23,25);1H
• InChIKey: JRMXLKZWGMAABP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-fluoro-N-{[1-({[2-(^2H₃)methyl(^2H₆)propan-2-yl]carbamoyl}methyl)piperidin-4-yl]methyl}benzamide hydrochloride
• IUPAC Traditional name: 3-chloro-5-fluoro-N-{[1-({[2-(^2H₃)methyl(^2H₆)propan-2-yl]carbamoyl}methyl)piperidin-4-yl]methyl}benzamide hydrochloride
• Synonyms: 4-[[(3-Chloro-5-fluorobenzoyl)amino]methyl]-N-(1,1-dimethylethyl-d9)-1-piperidineacetamide Hydrochloride Salt; N-((1-(2-(tert-Butylamino)-2-oxoethyl)piperidin-4-yl)methyl)-3-chloro-5-fluorobenzamide-d9 Hydrochloride Salt

Database IDs

• CAS Number: 1346604-21-4
• PubChem SID: 162257394
• PubChem CID: 71314362

CALCULATED PROPERTIES

• Acid pKa: 13.906757
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.08189013
• LogD (pH = 7.4): 1.7771319
• Log P: 2.230392
• Molar Refractivity: 101.9325 cm^3
• Polarizability: 38.850105 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: Off-White Solid
• Melting Point: 130-135°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - B690667

Labelled N-Piperidinyl acetamide derivatives as calcium channel blockers and their use in the treatment of obesity.

REFERENCES

• Lopez-Rodriguez, et al.: Bioorg. Med. Chem. Lett., 11, 2807 (2001)
• Yang, et al.: J. Med. Chem., 51, 6471 (2001)