(3E,5E)-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one hydrochloride

• ChemBase ID: 313023
• Molecular Formular: C21H22ClNO
• Molecular Mass: 339.85848
• Monoisotopic Mass: 339.13899201
• SMILES: c1c(ccc(c1)/C=C/1\CNC/C(=C\c2ccc(cc2)C)/C1=O)C.Cl
• Canonical SMILES: O=C1/C(=C/c2ccc(cc2)C)/CNC/C/1=C\c1ccc(cc1)C.Cl
• InChI: InChI=1S/C21H21NO.ClH/c1-15-3-7-17(8-4-15)11-19-13-22-14-20(21(19)23)12-18-9-5-16(2)6-10-18;/h3-12,22H,13-14H2,1-2H3;1H/b19-11+,20-12+
• InChIKey: ZOKZLTXPTLIWOJ-BYCVLTJGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E,5E)-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one hydrochloride
• IUPAC Traditional name: (3E,5E)-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one hydrochloride
• Synonyms: NSC-632839

Database IDs

• CAS Number: 157654-67-6

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9279304
• LogD (pH = 7.4): 4.8792214
• Log P: 4.925821
• Molar Refractivity: 97.544 cm^3
• Polarizability: 36.957195 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: DUB

Product Information

• Salt Data: Free Base