4-(4-butylpiperidin-1-yl)-1-(2-methylphenyl)butan-1-one hydrochloride

• ChemBase ID: 158822
• Molecular Formular: C20H32ClNO
• Molecular Mass: 337.92718
• Monoisotopic Mass: 337.21724233
• SMILES: N1(CCCC(=O)c2c(cccc2)C)CCC(CC1)CCCC.Cl
• Canonical SMILES: CCCCC1CCN(CC1)CCCC(=O)c1ccccc1C.Cl
• InChI: InChI=1S/C20H31NO.ClH/c1-3-4-9-18-12-15-21(16-13-18)14-7-11-20(22)19-10-6-5-8-17(19)2;/h5-6,8,10,18H,3-4,7,9,11-16H2,1-2H3;1H
• InChIKey: HJCOVULGUXGGSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-butylpiperidin-1-yl)-1-(2-methylphenyl)butan-1-one hydrochloride
• IUPAC Traditional name: 4-(4-butylpiperidin-1-yl)-1-(2-methylphenyl)butan-1-one hydrochloride
• Synonyms: 4-(4-Butyl-1-piperidinyl)-1-(2-methylphenyl)-1-butanone Hydrochloride; AC 42 (pharmaceutical); AC 42

Database IDs

• CAS Number: 447407-36-5
• PubChem SID: 162252957
• PubChem CID: 9949717

CALCULATED PROPERTIES

• Acid pKa: 16.450146
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8058517
• LogD (pH = 7.4): 3.457406
• Log P: 4.9325786
• Molar Refractivity: 94.879 cm^3
• Polarizability: 36.93004 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: N/A

DETAILS

Toronto Research Chemicals - A115600

An allosteric agonist.

REFERENCES

• Lanzafame, A., et al.: J. Pharmacol. Exp. Ther., 282, 278 (1997)
• Christopoulos, A., et al.: Biochem. Pharmacol., 58, 735 (1997)
• Avlani, V., et al.: J. Pharmacol. Exp. Ther., 308, 1062 (1997)
• Langmead, C., et al.: Mol. Pharmacol., 69, 236 (1997)