1-{4-[2-methyl-4-(4-methylphenyl)piperazin-1-yl]-4-oxobutyl}pyrrolidin-2-one

• ChemBase ID: 352890
• Molecular Formular: C20H29N3O2
• Molecular Mass: 343.46316
• Monoisotopic Mass: 343.22597718
• SMILES: N1(C(=O)CCCN2C(=O)CCC2)C(CN(c2ccc(cc2)C)CC1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(C(C1)C)C(=O)CCCN1CCCC1=O
• InChI: InChI=1S/C20H29N3O2/c1-16-7-9-18(10-8-16)22-13-14-23(17(2)15-22)20(25)6-4-12-21-11-3-5-19(21)24/h7-10,17H,3-6,11-15H2,1-2H3
• InChIKey: MFQAWVYRQGHCHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[2-methyl-4-(4-methylphenyl)piperazin-1-yl]-4-oxobutyl}pyrrolidin-2-one
• IUPAC Traditional name: 1-{4-[2-methyl-4-(4-methylphenyl)piperazin-1-yl]-4-oxobutyl}pyrrolidin-2-one
• Synonyms: 1-{4-[2-methyl-4-(4-methylphenyl)-1-piperazinyl]-4-oxobutyl}-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9423808
• LogD (pH = 7.4): 1.9561908
• Log P: 1.9563698
• Molar Refractivity: 100.3178 cm^3
• Polarizability: 38.131485 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 1.79
• LOG S: -3.23
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 5