4-{[2-(3-fluorophenyl)phenyl]methyl}-N-(propan-2-yl)piperidine-4-carboxamide

• ChemBase ID: 62537
• Molecular Formular: C22H27FN2O
• Molecular Mass: 354.4609832
• Monoisotopic Mass: 354.21074171
• SMILES: C(=O)(C1(Cc2c(c3cc(F)ccc3)cccc2)CCNCC1)NC(C)C
• Canonical SMILES: CC(NC(=O)C1(CCNCC1)Cc1ccccc1c1cccc(c1)F)C
• InChI: InChI=1S/C22H27FN2O/c1-16(2)25-21(26)22(10-12-24-13-11-22)15-18-6-3-4-9-20(18)17-7-5-8-19(23)14-17/h3-9,14,16,24H,10-13,15H2,1-2H3,(H,25,26)
• InChIKey: GVVORTNSYMTDDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-(3-fluorophenyl)phenyl]methyl}-N-(propan-2-yl)piperidine-4-carboxamide
• IUPAC Traditional name: 4-{[2-(3-fluorophenyl)phenyl]methyl}-N-isopropylpiperidine-4-carboxamide
• Synonyms: 4-(3'-Fluoro-biphenyl-2-ylmethyl)-piperidine-4-carboxylic acid isopropylamide

Database IDs

• MDL Number: MFCD21606004
• PubChem SID: 162028276
• PubChem CID: 66509281

CALCULATED PROPERTIES

• Acid pKa: 15.323484
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.7698148
• LogD (pH = 7.4): 1.3757269
• Log P: 3.9946628
• Molar Refractivity: 103.5112 cm^3
• Polarizability: 41.366817 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false