1-(4-fluorobenzoyl)-4-(piperidin-4-yl)piperidine

• ChemBase ID: 34561
• Molecular Formular: C17H23FN2O
• Molecular Mass: 290.3757232
• Monoisotopic Mass: 290.17944159
• SMILES: C1(CCN(CC1)C(=O)c1ccc(cc1)F)C1CCNCC1
• Canonical SMILES: O=C(c1ccc(cc1)F)N1CCC(CC1)C1CCNCC1
• InChI: InChI=1S/C17H23FN2O/c18-16-3-1-15(2-4-16)17(21)20-11-7-14(8-12-20)13-5-9-19-10-6-13/h1-4,13-14,19H,5-12H2
• InChIKey: RTFWXIGEPYHVNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorobenzoyl)-4-(piperidin-4-yl)piperidine
• IUPAC Traditional name: 1-(4-fluorobenzoyl)-4-(piperidin-4-yl)piperidine
• Synonyms: 1-(4-Fluorobenzoyl)-4,4'-bipiperidine

Database IDs

• CAS Number: 886506-15-6
• MDL Number: MFCD06740338
• PubChem SID: 160997868
• PubChem CID: 4778255

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0885998
• LogD (pH = 7.4): -0.63175017
• Log P: 2.142969
• Molar Refractivity: 82.2166 cm^3
• Polarizability: 31.29832 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false