2-acetamido-N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N-methylacetamide

• ChemBase ID: 714273
• Molecular Formular: C17H24FN3O2
• Molecular Mass: 321.3897632
• Monoisotopic Mass: 321.18525524
• SMILES: N1(Cc2c(F)cccc2)CC(N(C(=O)CNC(=O)C)C)CCC1
• Canonical SMILES: CC(=O)NCC(=O)N(C1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C17H24FN3O2/c1-13(22)19-10-17(23)20(2)15-7-5-9-21(12-15)11-14-6-3-4-8-16(14)18/h3-4,6,8,15H,5,7,9-12H2,1-2H3,(H,19,22)
• InChIKey: VJJQUWONHPGKSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-acetamido-N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N-methylacetamide
• IUPAC Traditional name: 2-acetamido-N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N-methylacetamide
• Synonyms: N~2~-acetyl-N~1~-[1-(2-fluorobenzyl)-3-piperidinyl]-N~1~-methylglycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.738669
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2830279
• LogD (pH = 7.4): 0.3347057
• Log P: 0.6631647
• Molar Refractivity: 87.1221 cm^3
• Polarizability: 33.476124 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.96
• LOG S: -0.9
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5