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

• ChemBase ID: 35117
• Molecular Formular: C19H21N3
• Molecular Mass: 291.39014
• Monoisotopic Mass: 291.17354769
• SMILES: C1(C#N)(Nc2ccccc2)CCN(Cc2ccccc2)CC1
• Canonical SMILES: N#CC1(CCN(CC1)Cc1ccccc1)Nc1ccccc1
• InChI: InChI=1S/C19H21N3/c20-16-19(21-18-9-5-2-6-10-18)11-13-22(14-12-19)15-17-7-3-1-4-8-17/h1-10,21H,11-15H2
• InChIKey: AYYPQRMTCMCFSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-4-(phenylamino)piperidine-4-carbonitrile
• IUPAC Traditional name: 1-benzyl-4-(phenylamino)piperidine-4-carbonitrile
• Synonyms: 1-Benzyl-4-(phenylamino)piperidine-4-carbonitrile; 1-Benzyl-4-cyano-4-anilinopiperidine; 4-Anilino-4-cyano-1-benzylpiperidine; NSC 73005; 4-(Phenylamino)-1-benzyl-4-piperidinecarbonitrile; 4-Anilino-1-benzylpiperidine-4-carbonitrile

Database IDs

• CAS Number: 968-86-5
• MDL Number: MFCD00086217
• PubChem SID: 160998424
• PubChem CID: 70412

CALCULATED PROPERTIES

• Acid pKa: 13.87807
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6425771
• LogD (pH = 7.4): 2.382674
• Log P: 2.9613826
• Molar Refractivity: 91.4192 cm^3
• Polarizability: 34.633053 Å^3
• Polar Surface Area: 39.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

DETAILS

Toronto Research Chemicals - P307480

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)