1-benzyl-4-(phenylamino)piperidine-4-carboxamide

• ChemBase ID: 35118
• Molecular Formular: C19H23N3O
• Molecular Mass: 309.40542
• Monoisotopic Mass: 309.18411237
• SMILES: C1(C(=O)N)(Nc2ccccc2)CCN(CC1)Cc1ccccc1
• Canonical SMILES: NC(=O)C1(CCN(CC1)Cc1ccccc1)Nc1ccccc1
• InChI: InChI=1S/C19H23N3O/c20-18(23)19(21-17-9-5-2-6-10-17)11-13-22(14-12-19)15-16-7-3-1-4-8-16/h1-10,21H,11-15H2,(H2,20,23)
• InChIKey: PUFOFCNHIWPPNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-4-(phenylamino)piperidine-4-carboxamide
• IUPAC Traditional name: 1-benzyl-4-(phenylamino)piperidine-4-carboxamide
• Synonyms: 1-Benzyl-4-(phenylamino)piperidine-4-carboxamide; 4-Anilino-1-benzyl-4-piperidinecarboxamide; NSC 73749; 4-(Phenylamino)-1-benzyl-4-piperidinecarboxamide; 4-Anilino-1-benzylpiperidine-4-carboxamide

Database IDs

• CAS Number: 1096-03-3
• MDL Number: MFCD00474726
• PubChem SID: 160998425
• PubChem CID: 70668

CALCULATED PROPERTIES

• Acid pKa: 14.914643
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.9260344
• LogD (pH = 7.4): 0.7805093
• Log P: 2.096491
• Molar Refractivity: 94.2621 cm^3
• Polarizability: 35.976814 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Dimethyl Sulfoxide; Methanol
• Apperance: White Solid

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

DETAILS

Toronto Research Chemicals - P307485

Used as modulators of muscarinic receptors for treatment of CNS disorders.

REFERENCES

• Coghlan, M., et al.: J. Med. Chem., 44, 1627 (2001)
• Ashcroft, F., et al.: J. Clin. Invest., 115, 2047 (2001)
• Bryan, J., et al.: Curr. Pharm. Des., 11, 2699 (2001)