1-(4-tert-butylphenyl)-4-{4-[(2H5)phenyl(phenyl)methoxy]piperidin-1-yl}butan-1-one

• ChemBase ID: 167938
• Molecular Formular: C32H39NO2
• Molecular Mass: 469.65756
• Monoisotopic Mass: 469.29807949
• SMILES: c1ccc(cc1)C(c1ccccc1)OC1CCN(CC1)CCCC(=O)c1ccc(cc1)C(C)(C)C
• Canonical SMILES: O=C(c1ccc(cc1)C(C)(C)C)CCCN1CCC(CC1)OC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C32H39NO2/c1-32(2,3)28-18-16-25(17-19-28)30(34)15-10-22-33-23-20-29(21-24-33)35-31(26-11-6-4-7-12-26)27-13-8-5-9-14-27/h4-9,11-14,16-19,29,31H,10,15,20-24H2,1-3H3
• InChIKey: MJJALKDDGIKVBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-tert-butylphenyl)-4-{4-[(^2H₅)phenyl(phenyl)methoxy]piperidin-1-yl}butan-1-one
• IUPAC Traditional name: 1-(4-tert-butylphenyl)-4-{4-[(^2H₅)phenyl(phenyl)methoxy]piperidin-1-yl}butan-1-one
• Synonyms: 1-[4-(1,1-Dimethylethyl)phenyl]-4-[4-(diphenyl-d5-methoxy)]-1-piperidinyl]-1-butan-one; Estivan-d5; Ebastel-d5; Ebastin-d5; Kestine-d5; LAS-W 090-d5; RP 64305-d5; Ebastine-d5

Database IDs

• PubChem SID: 162262071
• PubChem CID: 45039122

CALCULATED PROPERTIES

• Acid pKa: 16.450401
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.1321745
• LogD (pH = 7.4): 5.8916144
• Log P: 6.9630213
• Molar Refractivity: 145.381 cm^3
• Polarizability: 56.860165 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Yellow Solid
• Melting Point: 70-72°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - E320002

A nonsedating type histamine H1-receptor antagonist. Antihistaminic.

REFERENCES

• Vincent, J., et al.: Brit. J. Clin. Pharmacol., 26, 497 (1988)