5-{3-oxo-3-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propyl}-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one

• ChemBase ID: 509750
• Molecular Formular: C29H33N3O2S
• Molecular Mass: 487.65622
• Monoisotopic Mass: 487.22934831
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2ccc(c3ccccc3)cc2)CCN(Cc2sccc2)CC1
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N1CCN(CC1)Cc1cccs1)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C29H33N3O2S/c33-27-12-14-29(30-27,21-23-8-10-25(11-9-23)24-5-2-1-3-6-24)15-13-28(34)32-18-16-31(17-19-32)22-26-7-4-20-35-26/h1-11,20H,12-19,21-22H2,(H,30,33)
• InChIKey: HIAUKWCFUHHXDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{3-oxo-3-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propyl}-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one
• IUPAC Traditional name: 5-{3-oxo-3-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propyl}-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one
• Synonyms: 5-(4-biphenylylmethyl)-5-{3-oxo-3-[4-(2-thienylmethyl)-1-piperazinyl]propyl}-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 14.470325
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7081969
• LogD (pH = 7.4): 4.0544853
• Log P: 4.192827
• Molar Refractivity: 141.0287 cm^3
• Polarizability: 55.959396 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 8
• H Acceptors: 3
• H Donor: 1
• Log P: 4.87
• LOG S: -3.74