2-[4-(2-{[(2-fluorophenyl)methyl](methyl)amino}acetyl)-2-oxopiperazin-1-yl]benzonitrile

• ChemBase ID: 330442
• Molecular Formular: C21H21FN4O2
• Molecular Mass: 380.4154432
• Monoisotopic Mass: 380.16485415
• SMILES: N1(C(=O)CN(C(=O)CN(Cc2c(F)cccc2)C)CC1)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1N1CCN(CC1=O)C(=O)CN(Cc1ccccc1F)C
• InChI: InChI=1S/C21H21FN4O2/c1-24(13-17-7-2-4-8-18(17)22)14-20(27)25-10-11-26(21(28)15-25)19-9-5-3-6-16(19)12-23/h2-9H,10-11,13-15H2,1H3
• InChIKey: FUFSXNXWMUIGIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.2692
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0163509
• LogD (pH = 7.4): 1.6196398
• Log P: 1.6366599
• Molar Refractivity: 103.7477 cm^3
• Polarizability: 39.35861 Å^3
• Polar Surface Area: 67.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.38
• LOG S: -4.27
• Polar Surface Area: 67.65 Å^2
• Rotatable Bonds: 5