5-(4-fluorophenyl)-2-({[2-(piperazin-1-yl)ethyl]amino}methylidene)cyclohexane-1,3-dione

• ChemBase ID: 34172
• Molecular Formular: C19H24FN3O2
• Molecular Mass: 345.4111632
• Monoisotopic Mass: 345.18525524
• SMILES: C1(=O)CC(CC(=O)/C/1=C\NCCN1CCNCC1)c1ccc(cc1)F
• Canonical SMILES: O=C1CC(CC(=O)/C/1=C\NCCN1CCNCC1)c1ccc(cc1)F
• InChI: InChI=1S/C19H24FN3O2/c20-16-3-1-14(2-4-16)15-11-18(24)17(19(25)12-15)13-22-7-10-23-8-5-21-6-9-23/h1-4,13,15,21-22H,5-12H2/b17-13-
• InChIKey: ICSDWUBYXSDJBO-LGMDPLHJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-fluorophenyl)-2-({[2-(piperazin-1-yl)ethyl]amino}methylidene)cyclohexane-1,3-dione
• IUPAC Traditional name: 5-(4-fluorophenyl)-2-({[2-(piperazin-1-yl)ethyl]amino}methylidene)cyclohexane-1,3-dione
• Synonyms: 5-(4-Fluorophenyl)-2-{[(2-piperazin-1-ylethyl)-amino]methylene}cyclohexane-1,3-dione

Database IDs

• MDL Number: MFCD03144477
• PubChem SID: 160997479
• PubChem CID: 2172142

CALCULATED PROPERTIES

• Acid pKa: 18.265429
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5355405
• LogD (pH = 7.4): -0.0927593
• Log P: 1.5234467
• Molar Refractivity: 95.3628 cm^3
• Polarizability: 36.56548 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false