2-(4-fluorophenyl)-2-(piperidin-1-yl)-1-[4-(pyrazin-2-yl)piperazin-1-yl]ethan-1-one

• ChemBase ID: 848341
• Molecular Formular: C21H26FN5O
• Molecular Mass: 383.4624432
• Monoisotopic Mass: 383.2121387
• SMILES: C(=O)(N1CCN(c2nccnc2)CC1)C(N1CCCCC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C(C(=O)N1CCN(CC1)c1cnccn1)N1CCCCC1
• InChI: InChI=1S/C21H26FN5O/c22-18-6-4-17(5-7-18)20(26-10-2-1-3-11-26)21(28)27-14-12-25(13-15-27)19-16-23-8-9-24-19/h4-9,16,20H,1-3,10-15H2
• InChIKey: QHCORHAKFNOEOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorophenyl)-2-(piperidin-1-yl)-1-[4-(pyrazin-2-yl)piperazin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(4-fluorophenyl)-2-(piperidin-1-yl)-1-[4-(pyrazin-2-yl)piperazin-1-yl]ethanone
• Synonyms: 2-{4-[(4-fluorophenyl)(piperidin-1-yl)acetyl]piperazin-1-yl}pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.36324677
• LogD (pH = 7.4): 1.8934296
• Log P: 2.1354122
• Molar Refractivity: 106.9529 cm^3
• Polarizability: 40.465744 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.3
• LOG S: -3.96
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 4