5-{3-[2-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]-3-oxopropyl}-5-[(4-methylphenyl)methyl]pyrrolidin-2-one

• ChemBase ID: 661329
• Molecular Formular: C24H32N4O2
• Molecular Mass: 408.53648
• Monoisotopic Mass: 408.25252628
• SMILES: c1(C2N(C(=O)CCC3(NC(=O)CC3)Cc3ccc(cc3)C)CCCC2)n(ccn1)C
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N1CCCCC1c1nccn1C)Cc1ccc(cc1)C
• InChI: InChI=1S/C24H32N4O2/c1-18-6-8-19(9-7-18)17-24(12-10-21(29)26-24)13-11-22(30)28-15-4-3-5-20(28)23-25-14-16-27(23)2/h6-9,14,16,20H,3-5,10-13,15,17H2,1-2H3,(H,26,29)
• InChIKey: DWIZOBKIHPZGFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{3-[2-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]-3-oxopropyl}-5-[(4-methylphenyl)methyl]pyrrolidin-2-one
• IUPAC Traditional name: 5-{3-[2-(1-methylimidazol-2-yl)piperidin-1-yl]-3-oxopropyl}-5-[(4-methylphenyl)methyl]pyrrolidin-2-one
• Synonyms: 5-(4-methylbenzyl)-5-{3-[2-(1-methyl-1H-imidazol-2-yl)-1-piperidinyl]-3-oxopropyl}-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.385967
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0325387
• LogD (pH = 7.4): 2.5248122
• Log P: 2.539717
• Molar Refractivity: 117.0595 cm^3
• Polarizability: 45.158726 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.75
• LOG S: -4.33
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6