2-{4-[(2-ethylphenyl)methyl]-2-oxopiperazin-1-yl}benzonitrile

• ChemBase ID: 428473
• Molecular Formular: C20H21N3O
• Molecular Mass: 319.40024
• Monoisotopic Mass: 319.16846231
• SMILES: N1(C(=O)CN(Cc2c(CC)cccc2)CC1)c1c(C#N)cccc1
• Canonical SMILES: CCc1ccccc1CN1CCN(C(=O)C1)c1ccccc1C#N
• InChI: InChI=1S/C20H21N3O/c1-2-16-7-3-4-9-18(16)14-22-11-12-23(20(24)15-22)19-10-6-5-8-17(19)13-21/h3-10H,2,11-12,14-15H2,1H3
• InChIKey: QIXMSDGMTHXERZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(2-ethylphenyl)methyl]-2-oxopiperazin-1-yl}benzonitrile
• IUPAC Traditional name: 2-{4-[(2-ethylphenyl)methyl]-2-oxopiperazin-1-yl}benzonitrile
• Synonyms: 2-[4-(2-ethylbenzyl)-2-oxo-1-piperazinyl]benzonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.50036
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6373603
• LogD (pH = 7.4): 3.3123584
• Log P: 3.3335552
• Molar Refractivity: 95.4733 cm^3
• Polarizability: 36.571297 Å^3
• Polar Surface Area: 47.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.25
• LOG S: -4.57
• Polar Surface Area: 47.34 Å^2
• Rotatable Bonds: 4