5-{3-[4-(2-methylphenyl)piperazin-1-yl]-3-oxopropyl}-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one

• ChemBase ID: 333451
• Molecular Formular: C31H35N3O2
• Molecular Mass: 481.6285
• Monoisotopic Mass: 481.27292738
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2ccc(c3ccccc3)cc2)CCN(c2c(C)cccc2)CC1
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N1CCN(CC1)c1ccccc1C)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C31H35N3O2/c1-24-7-5-6-10-28(24)33-19-21-34(22-20-33)30(36)16-18-31(17-15-29(35)32-31)23-25-11-13-27(14-12-25)26-8-3-2-4-9-26/h2-14H,15-23H2,1H3,(H,32,35)
• InChIKey: MWTCTYITSQLIHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{3-[4-(2-methylphenyl)piperazin-1-yl]-3-oxopropyl}-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one
• IUPAC Traditional name: 5-{3-[4-(2-methylphenyl)piperazin-1-yl]-3-oxopropyl}-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one
• Synonyms: 5-(4-biphenylylmethyl)-5-{3-[4-(2-methylphenyl)-1-piperazinyl]-3-oxopropyl}-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.4606285
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.9542804
• LogD (pH = 7.4): 4.9599414
• Log P: 4.9600143
• Molar Refractivity: 145.0659 cm^3
• Polarizability: 56.882484 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.38
• LOG S: -5.6
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 7