2-(2-acetamidoethyl)-N-[(2-fluorophenyl)methyl]piperidine-1-carboxamide

• ChemBase ID: 375575
• Molecular Formular: C17H24FN3O2
• Molecular Mass: 321.3897632
• Monoisotopic Mass: 321.18525524
• SMILES: C(=O)(N1C(CCNC(=O)C)CCCC1)NCc1c(F)cccc1
• Canonical SMILES: CC(=O)NCCC1CCCCN1C(=O)NCc1ccccc1F
• InChI: InChI=1S/C17H24FN3O2/c1-13(22)19-10-9-15-7-4-5-11-21(15)17(23)20-12-14-6-2-3-8-16(14)18/h2-3,6,8,15H,4-5,7,9-12H2,1H3,(H,19,22)(H,20,23)
• InChIKey: DGNIDQPPMKEJES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-acetamidoethyl)-N-[(2-fluorophenyl)methyl]piperidine-1-carboxamide
• IUPAC Traditional name: 2-(2-acetamidoethyl)-N-[(2-fluorophenyl)methyl]piperidine-1-carboxamide
• Synonyms: 2-[2-(acetylamino)ethyl]-N-(2-fluorobenzyl)-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.470899
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.1663249
• LogD (pH = 7.4): 1.1663251
• Log P: 1.1663251
• Molar Refractivity: 86.7329 cm^3
• Polarizability: 33.09776 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.29
• LOG S: -2.65
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5