1-(3-chlorophenyl)-4-[1-(2-methoxyethyl)-5-oxopyrrolidine-3-carbonyl]piperazin-2-one

• ChemBase ID: 545806
• Molecular Formular: C18H22ClN3O4
• Molecular Mass: 379.83798
• Monoisotopic Mass: 379.12988388
• SMILES: C1(C(=O)N2CC(=O)N(c3cc(Cl)ccc3)CC2)CN(C(=O)C1)CCOC
• Canonical SMILES: COCCN1CC(CC1=O)C(=O)N1CCN(C(=O)C1)c1cccc(c1)Cl
• InChI: InChI=1S/C18H22ClN3O4/c1-26-8-7-20-11-13(9-16(20)23)18(25)21-5-6-22(17(24)12-21)15-4-2-3-14(19)10-15/h2-4,10,13H,5-9,11-12H2,1H3
• InChIKey: ORDMXXQKDDKVTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chlorophenyl)-4-[1-(2-methoxyethyl)-5-oxopyrrolidine-3-carbonyl]piperazin-2-one
• IUPAC Traditional name: 1-(3-chlorophenyl)-4-[1-(2-methoxyethyl)-5-oxopyrrolidine-3-carbonyl]piperazin-2-one
• Synonyms: 1-(3-chlorophenyl)-4-{[1-(2-methoxyethyl)-5-oxo-3-pyrrolidinyl]carbonyl}-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.299317
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.17497629
• LogD (pH = 7.4): -0.17497624
• Log P: -0.17497624
• Molar Refractivity: 96.2132 cm^3
• Polarizability: 37.243523 Å^3
• Polar Surface Area: 70.16 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: 0.41
• LOG S: -2.32
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 5