2-(2-fluorophenyl)-1-[2-(piperidin-4-yl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 62368
• Molecular Formular: C18H25FN2O
• Molecular Mass: 304.4023032
• Monoisotopic Mass: 304.19509165
• SMILES: N1(C(=O)Cc2c(F)cccc2)C(C2CCNCC2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1C1CCNCC1)Cc1ccccc1F
• InChI: InChI=1S/C18H25FN2O/c19-16-6-2-1-5-15(16)13-18(22)21-12-4-3-7-17(21)14-8-10-20-11-9-14/h1-2,5-6,14,17,20H,3-4,7-13H2
• InChIKey: BRUPQZFSBBKPDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-fluorophenyl)-1-[2-(piperidin-4-yl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(2-fluorophenyl)-1-[2-(piperidin-4-yl)piperidin-1-yl]ethanone
• Synonyms: 1-[2,4']Bipiperidinyl-1-yl-2-(2-fluoro-phenyl)-ethanone

Database IDs

• MDL Number: MFCD19691430
• PubChem SID: 162028107
• PubChem CID: 66509759

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.81262726
• LogD (pH = 7.4): -0.14431706
• Log P: 2.4085977
• Molar Refractivity: 85.9842 cm^3
• Polarizability: 33.352177 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