1-{2-[({3-[3-(4-ethylpiperazin-1-yl)-2-hydroxypropoxy]phenyl}methyl)amino]ethyl}pyrrolidin-2-one

• ChemBase ID: 616747
• Molecular Formular: C22H36N4O3
• Molecular Mass: 404.54624
• Monoisotopic Mass: 404.27874103
• SMILES: N1(C(=O)CCC1)CCNCc1cc(OCC(CN2CCN(CC2)CC)O)ccc1
• Canonical SMILES: CCN1CCN(CC1)CC(COc1cccc(c1)CNCCN1CCCC1=O)O
• InChI: InChI=1S/C22H36N4O3/c1-2-24-11-13-25(14-12-24)17-20(27)18-29-21-6-3-5-19(15-21)16-23-8-10-26-9-4-7-22(26)28/h3,5-6,15,20,23,27H,2,4,7-14,16-18H2,1H3
• InChIKey: CICSUUXYYLNYKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[({3-[3-(4-ethylpiperazin-1-yl)-2-hydroxypropoxy]phenyl}methyl)amino]ethyl}pyrrolidin-2-one
• IUPAC Traditional name: 1-{2-[({3-[3-(4-ethylpiperazin-1-yl)-2-hydroxypropoxy]phenyl}methyl)amino]ethyl}pyrrolidin-2-one
• Synonyms: 1-[2-({3-[3-(4-ethyl-1-piperazinyl)-2-hydroxypropoxy]benzyl}amino)ethyl]-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078927
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -5.2887974
• LogD (pH = 7.4): -1.9721075
• Log P: 0.43870232
• Molar Refractivity: 115.7351 cm^3
• Polarizability: 45.415993 Å^3
• Polar Surface Area: 68.28 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.29
• LOG S: 0.05
• Polar Surface Area: 68.28 Å^2
• Rotatable Bonds: 10