(3E,5E)-3,5-bis[(4-nitrophenyl)methylidene]-1-(prop-2-enoyl)piperidin-4-one

• ChemBase ID: 313007
• Molecular Formular: C22H17N3O6
• Molecular Mass: 419.38688
• Monoisotopic Mass: 419.11173528
• SMILES: c1c(ccc(c1)/C=C/1\CN(C/C(=C\c2ccc(cc2)[N+](=O)[O-])/C1=O)C(=O)C=C)[N+](=O)[O-]
• Canonical SMILES: C=CC(=O)N1C/C(=C\c2ccc(cc2)[N+](=O)[O-])/C(=O)/C(=C/c2ccc(cc2)[N+](=O)[O-])/C1
• InChI: InChI=1S/C22H17N3O6/c1-2-21(26)23-13-17(11-15-3-7-19(8-4-15)24(28)29)22(27)18(14-23)12-16-5-9-20(10-6-16)25(30)31/h2-12H,1,13-14H2/b17-11+,18-12+
• InChIKey: GFARQYQBWJLZMW-JYFOCSDGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E,5E)-3,5-bis[(4-nitrophenyl)methylidene]-1-(prop-2-enoyl)piperidin-4-one
• IUPAC Traditional name: (3E,5E)-3,5-bis[(4-nitrophenyl)methylidene]-1-(prop-2-enoyl)piperidin-4-one
• Synonyms: b-AP15

Database IDs

• CAS Number: 1009817-63-3

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.145181
• LogD (pH = 7.4): 4.1451817
• Log P: 4.1451817
• Molar Refractivity: 114.3162 cm^3
• Polarizability: 42.070217 Å^3
• Polar Surface Area: 123.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: DUB

Product Information

• Salt Data: Free Base