2-{4-[(4-chloro-3-fluorophenyl)methyl]-2-oxopiperazin-1-yl}benzonitrile

• ChemBase ID: 533105
• Molecular Formular: C18H15ClFN3O
• Molecular Mass: 343.7826032
• Monoisotopic Mass: 343.08876802
• SMILES: N1(C(=O)CN(Cc2cc(c(cc2)Cl)F)CC1)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1N1CCN(CC1=O)Cc1ccc(c(c1)F)Cl
• InChI: InChI=1S/C18H15ClFN3O/c19-15-6-5-13(9-16(15)20)11-22-7-8-23(18(24)12-22)17-4-2-1-3-14(17)10-21/h1-6,9H,7-8,11-12H2
• InChIKey: QFMXPKYDLGPPQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(4-chloro-3-fluorophenyl)methyl]-2-oxopiperazin-1-yl}benzonitrile
• IUPAC Traditional name: 2-{4-[(4-chloro-3-fluorophenyl)methyl]-2-oxopiperazin-1-yl}benzonitrile
• Synonyms: 2-[4-(4-chloro-3-fluorobenzyl)-2-oxo-1-piperazinyl]benzonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.500364
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.088101
• LogD (pH = 7.4): 3.1218638
• Log P: 3.1223118
• Molar Refractivity: 90.8523 cm^3
• Polarizability: 34.525925 Å^3
• Polar Surface Area: 47.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.02
• LOG S: -4.55
• Polar Surface Area: 47.34 Å^2
• Rotatable Bonds: 3