1-(2-methoxyphenyl)-4-[1-(2-methylpropyl)-5-oxopyrrolidine-3-carbonyl]piperazin-2-one

• ChemBase ID: 500350
• Molecular Formular: C20H27N3O4
• Molecular Mass: 373.44608
• Monoisotopic Mass: 373.20015636
• SMILES: N1(C(=O)CN(C(=O)C2CN(C(=O)C2)CC(C)C)CC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1CCN(CC1=O)C(=O)C1CC(=O)N(C1)CC(C)C
• InChI: InChI=1S/C20H27N3O4/c1-14(2)11-22-12-15(10-18(22)24)20(26)21-8-9-23(19(25)13-21)16-6-4-5-7-17(16)27-3/h4-7,14-15H,8-13H2,1-3H3
• InChIKey: JFBOEDTZDQVWOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyphenyl)-4-[1-(2-methylpropyl)-5-oxopyrrolidine-3-carbonyl]piperazin-2-one
• IUPAC Traditional name: 1-(2-methoxyphenyl)-4-[1-(2-methylpropyl)-5-oxopyrrolidine-3-carbonyl]piperazin-2-one
• Synonyms: 4-[(1-isobutyl-5-oxo-3-pyrrolidinyl)carbonyl]-1-(2-methoxyphenyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.256087
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.35458642
• LogD (pH = 7.4): 0.35458648
• Log P: 0.3545865
• Molar Refractivity: 100.5723 cm^3
• Polarizability: 38.97641 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: 1.33
• LOG S: -3.06
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 5