3-{2-[2-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl}-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione

• ChemBase ID: 373311
• Molecular Formular: C26H28N4O3S
• Molecular Mass: 476.59052
• Monoisotopic Mass: 476.18821178
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1C(c2n(ccn2)C)CCCC1)c1ccccc1)Cc1sccc1
• Canonical SMILES: O=C(N1CCCCC1c1nccn1C)CC1(CC(=O)N(C1=O)Cc1cccs1)c1ccccc1
• InChI: InChI=1S/C26H28N4O3S/c1-28-14-12-27-24(28)21-11-5-6-13-29(21)22(31)16-26(19-8-3-2-4-9-19)17-23(32)30(25(26)33)18-20-10-7-15-34-20/h2-4,7-10,12,14-15,21H,5-6,11,13,16-18H2,1H3
• InChIKey: TUFOZQUJSMYAJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[2-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl}-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione
• IUPAC Traditional name: 3-{2-[2-(1-methylimidazol-2-yl)piperidin-1-yl]-2-oxoethyl}-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione
• Synonyms: 3-{2-[2-(1-methyl-1H-imidazol-2-yl)-1-piperidinyl]-2-oxoethyl}-3-phenyl-1-(2-thienylmethyl)-2,5-pyrrolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.559677
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3230898
• LogD (pH = 7.4): 2.8153634
• Log P: 2.830268
• Molar Refractivity: 129.4115 cm^3
• Polarizability: 49.890266 Å^3
• Polar Surface Area: 75.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.34
• LOG S: -5.2
• Polar Surface Area: 75.51 Å^2
• Rotatable Bonds: 6