1-(4-{[(4-fluorophenyl)methyl]amino}piperidin-1-yl)ethan-1-one

• ChemBase ID: 34924
• Molecular Formular: C14H19FN2O
• Molecular Mass: 250.3118632
• Monoisotopic Mass: 250.14814146
• SMILES: N1(C(=O)C)CCC(NCc2ccc(F)cc2)CC1
• Canonical SMILES: CC(=O)N1CCC(CC1)NCc1ccc(cc1)F
• InChI: InChI=1S/C14H19FN2O/c1-11(18)17-8-6-14(7-9-17)16-10-12-2-4-13(15)5-3-12/h2-5,14,16H,6-10H2,1H3
• InChIKey: FDCNRTNMLPCSNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{[(4-fluorophenyl)methyl]amino}piperidin-1-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-{[(4-fluorophenyl)methyl]amino}piperidin-1-yl)ethanone
• Synonyms: 1-Acetyl-N-(4-fluorobenzyl)piperidin-4-amine

Database IDs

• MDL Number: MFCD01452356
• PubChem SID: 160998231
• PubChem CID: 9860691

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.2581565
• LogD (pH = 7.4): -1.2407507
• Log P: 0.92799705
• Molar Refractivity: 69.2447 cm^3
• Polarizability: 26.719881 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false