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

• ChemBase ID: 490602
• Molecular Formular: C19H25N3O3
• Molecular Mass: 343.4201
• Monoisotopic Mass: 343.18959168
• SMILES: C1(C(=O)N2CC(=O)N(CC2)c2ccccc2)CN(C(=O)C1)CC(C)C
• Canonical SMILES: CC(CN1CC(CC1=O)C(=O)N1CCN(C(=O)C1)c1ccccc1)C
• InChI: InChI=1S/C19H25N3O3/c1-14(2)11-21-12-15(10-17(21)23)19(25)20-8-9-22(18(24)13-20)16-6-4-3-5-7-16/h3-7,14-15H,8-13H2,1-2H3
• InChIKey: WTJTVCXBKKZXPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.302537
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.5122577
• LogD (pH = 7.4): 0.51225775
• Log P: 0.51225775
• Molar Refractivity: 94.1091 cm^3
• Polarizability: 36.439888 Å^3
• Polar Surface Area: 60.93 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: 1.09
• LOG S: -2.63
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 4