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

• ChemBase ID: 323928
• Molecular Formular: C23H26N2O4S
• Molecular Mass: 426.52854
• Monoisotopic Mass: 426.16132832
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1C(CO)CCCC1)c1ccccc1)Cc1sccc1
• Canonical SMILES: OCC1CCCCN1C(=O)CC1(CC(=O)N(C1=O)Cc1cccs1)c1ccccc1
• InChI: InChI=1S/C23H26N2O4S/c26-16-18-9-4-5-11-24(18)20(27)13-23(17-7-2-1-3-8-17)14-21(28)25(22(23)29)15-19-10-6-12-30-19/h1-3,6-8,10,12,18,26H,4-5,9,11,13-16H2
• InChIKey: STAHAKFEWOPUFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.0943985
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.085131
• LogD (pH = 7.4): 2.0851312
• Log P: 2.0851312
• Molar Refractivity: 113.8376 cm^3
• Polarizability: 44.19465 Å^3
• Polar Surface Area: 77.92 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: 2.67
• LOG S: -4.72
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 6