1-[(4-methylphenyl)methyl]-4-[4-(2-oxopyrrolidin-1-yl)butanoyl]piperazin-2-one

• ChemBase ID: 488588
• Molecular Formular: C20H27N3O3
• Molecular Mass: 357.44668
• Monoisotopic Mass: 357.20524174
• SMILES: N1(C(=O)CN(C(=O)CCCN2C(=O)CCC2)CC1)Cc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)CN1CCN(CC1=O)C(=O)CCCN1CCCC1=O
• InChI: InChI=1S/C20H27N3O3/c1-16-6-8-17(9-7-16)14-22-12-13-23(15-20(22)26)19(25)5-3-11-21-10-2-4-18(21)24/h6-9H,2-5,10-15H2,1H3
• InChIKey: SPORTVGGJIERLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-methylphenyl)methyl]-4-[4-(2-oxopyrrolidin-1-yl)butanoyl]piperazin-2-one
• IUPAC Traditional name: 1-[(4-methylphenyl)methyl]-4-[4-(2-oxopyrrolidin-1-yl)butanoyl]piperazin-2-one
• Synonyms: 1-(4-methylbenzyl)-4-[4-(2-oxo-1-pyrrolidinyl)butanoyl]-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.416964
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.47289583
• LogD (pH = 7.4): 0.47289592
• Log P: 0.47289592
• Molar Refractivity: 99.6942 cm^3
• Polarizability: 38.21091 Å^3
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.79
• LOG S: -2.48
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 6