4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-1-ethylpyrrolidin-2-one

• ChemBase ID: 313442
• Molecular Formular: C19H27N3O3
• Molecular Mass: 345.43598
• Monoisotopic Mass: 345.20524174
• SMILES: C1(C(=O)N2CCN(c3c(OCC)cccc3)CC2)CN(C(=O)C1)CC
• Canonical SMILES: CCOc1ccccc1N1CCN(CC1)C(=O)C1CN(C(=O)C1)CC
• InChI: InChI=1S/C19H27N3O3/c1-3-20-14-15(13-18(20)23)19(24)22-11-9-21(10-12-22)16-7-5-6-8-17(16)25-4-2/h5-8,15H,3-4,9-14H2,1-2H3
• InChIKey: ZZKOUMGGAPFEQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-1-ethylpyrrolidin-2-one
• IUPAC Traditional name: 4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-1-ethylpyrrolidin-2-one
• Synonyms: 4-{[4-(2-ethoxyphenyl)-1-piperazinyl]carbonyl}-1-ethyl-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.9570931
• LogD (pH = 7.4): 0.9573099
• Log P: 0.9573127
• Molar Refractivity: 97.3651 cm^3
• Polarizability: 37.05662 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.23
• LOG S: -2.77
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 5