3-{2-oxo-2-[2-(pyridin-2-yl)piperidin-1-yl]ethyl}-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione

• ChemBase ID: 471482
• Molecular Formular: C27H27N3O3S
• Molecular Mass: 473.58658
• Monoisotopic Mass: 473.17731274
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1C(c2ncccc2)CCCC1)c1ccccc1)Cc1sccc1
• Canonical SMILES: O=C(N1CCCCC1c1ccccn1)CC1(CC(=O)N(C1=O)Cc1cccs1)c1ccccc1
• InChI: InChI=1S/C27H27N3O3S/c31-24(29-15-7-5-13-23(29)22-12-4-6-14-28-22)17-27(20-9-2-1-3-10-20)18-25(32)30(26(27)33)19-21-11-8-16-34-21/h1-4,6,8-12,14,16,23H,5,7,13,15,17-19H2
• InChIKey: FPTDTQPCNRKGFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-oxo-2-[2-(pyridin-2-yl)piperidin-1-yl]ethyl}-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione
• IUPAC Traditional name: 3-{2-oxo-2-[2-(pyridin-2-yl)piperidin-1-yl]ethyl}-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione
• Synonyms: 3-{2-oxo-2-[2-(2-pyridinyl)-1-piperidinyl]ethyl}-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): 3.5014212
• LogD (pH = 7.4): 3.515512
• Log P: 3.5156949
• Molar Refractivity: 129.5539 cm^3
• Polarizability: 50.399963 Å^3
• Polar Surface Area: 70.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.99
• LOG S: -5.47
• Polar Surface Area: 70.58 Å^2
• Rotatable Bonds: 6