N-{[1-(2-acetamidoacetyl)piperidin-3-yl]methyl}-4-fluorobenzamide

• ChemBase ID: 465369
• Molecular Formular: C17H22FN3O3
• Molecular Mass: 335.3732832
• Monoisotopic Mass: 335.1645198
• SMILES: N1(C(=O)CNC(=O)C)CC(CNC(=O)c2ccc(cc2)F)CCC1
• Canonical SMILES: CC(=O)NCC(=O)N1CCCC(C1)CNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C17H22FN3O3/c1-12(22)19-10-16(23)21-8-2-3-13(11-21)9-20-17(24)14-4-6-15(18)7-5-14/h4-7,13H,2-3,8-11H2,1H3,(H,19,22)(H,20,24)
• InChIKey: PSPWQMJPCXRCML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(2-acetamidoacetyl)piperidin-3-yl]methyl}-4-fluorobenzamide
• IUPAC Traditional name: N-{[1-(2-acetamidoacetyl)piperidin-3-yl]methyl}-4-fluorobenzamide
• Synonyms: N-{[1-(N-acetylglycyl)-3-piperidinyl]methyl}-4-fluorobenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.839063
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.15916152
• LogD (pH = 7.4): -0.1591626
• Log P: -0.15916118
• Molar Refractivity: 87.4945 cm^3
• Polarizability: 33.01326 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.2
• LOG S: -2.79
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 5