3-[(2-aminophenyl)sulfanyl]-1-(1-benzylpiperidin-4-yl)pyrrolidine-2,5-dione

• ChemBase ID: 83914
• Molecular Formular: C22H25N3O2S
• Molecular Mass: 395.5178
• Monoisotopic Mass: 395.16674806
• SMILES: N1(C2CCN(CC2)Cc2ccccc2)C(=O)CC(C1=O)Sc1ccccc1N
• Canonical SMILES: O=C1CC(C(=O)N1C1CCN(CC1)Cc1ccccc1)Sc1ccccc1N
• InChI: InChI=1S/C22H25N3O2S/c23-18-8-4-5-9-19(18)28-20-14-21(26)25(22(20)27)17-10-12-24(13-11-17)15-16-6-2-1-3-7-16/h1-9,17,20H,10-15,23H2
• InChIKey: DPACMSRHVADMBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-aminophenyl)sulfanyl]-1-(1-benzylpiperidin-4-yl)pyrrolidine-2,5-dione
• IUPAC Traditional name: 3-[(2-aminophenyl)sulfanyl]-1-(1-benzylpiperidin-4-yl)pyrrolidine-2,5-dione
• Synonyms: 3-[(2-aminophenyl)thio]-1-(1-benzylpiperidin-4-yl)dihydro-1H-pyrrole-2,5-dione

Database IDs

• MDL Number: MFCD01935504
• PubChem SID: 162071030
• PubChem CID: 2781109

CALCULATED PROPERTIES

• Acid pKa: 14.132696
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5472089
• LogD (pH = 7.4): 1.2213001
• Log P: 2.2461054
• Molar Refractivity: 113.9836 cm^3
• Polarizability: 43.87444 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true