N-ethyl-2-{4-[(3-fluoropyridin-2-yl)methyl]piperazin-1-yl}acetamide

• ChemBase ID: 313391
• Molecular Formular: C14H21FN4O
• Molecular Mass: 280.3411432
• Monoisotopic Mass: 280.16993953
• SMILES: c1(CN2CCN(CC(=O)NCC)CC2)ncccc1F
• Canonical SMILES: CCNC(=O)CN1CCN(CC1)Cc1ncccc1F
• InChI: InChI=1S/C14H21FN4O/c1-2-16-14(20)11-19-8-6-18(7-9-19)10-13-12(15)4-3-5-17-13/h3-5H,2,6-11H2,1H3,(H,16,20)
• InChIKey: SEFNHJRORGDLMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-2-{4-[(3-fluoropyridin-2-yl)methyl]piperazin-1-yl}acetamide
• IUPAC Traditional name: N-ethyl-2-{4-[(3-fluoropyridin-2-yl)methyl]piperazin-1-yl}acetamide
• Synonyms: N-ethyl-2-{4-[(3-fluoro-2-pyridinyl)methyl]-1-piperazinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.539463
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.92855847
• LogD (pH = 7.4): -0.021375643
• Log P: 0.019788276
• Molar Refractivity: 75.7402 cm^3
• Polarizability: 29.208984 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.28
• LOG S: -2.32
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 5