N-{2-[(1-acetylpiperidin-3-yl)formamido]ethyl}-4-fluorobenzamide

• ChemBase ID: 587932
• Molecular Formular: C17H22FN3O3
• Molecular Mass: 335.3732832
• Monoisotopic Mass: 335.1645198
• SMILES: N1(C(=O)C)CC(C(=O)NCCNC(=O)c2ccc(cc2)F)CCC1
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCCNC(=O)C1CCCN(C1)C(=O)C
• InChI: InChI=1S/C17H22FN3O3/c1-12(22)21-10-2-3-14(11-21)17(24)20-9-8-19-16(23)13-4-6-15(18)7-5-13/h4-7,14H,2-3,8-11H2,1H3,(H,19,23)(H,20,24)
• InChIKey: IWSAJSSVTHZZSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(1-acetylpiperidin-3-yl)formamido]ethyl}-4-fluorobenzamide
• IUPAC Traditional name: N-{2-[(1-acetylpiperidin-3-yl)formamido]ethyl}-4-fluorobenzamide
• Synonyms: 1-acetyl-N-{2-[(4-fluorobenzoyl)amino]ethyl}-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.08155419
• LogD (pH = 7.4): 0.08155449
• Log P: 0.08155453
• Molar Refractivity: 87.4866 cm^3
• Polarizability: 33.013252 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.448162

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.68
• LOG S: -2.23
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 5