1-(4-{[4-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)piperidin-1-yl]methyl}phenyl)-2-phenylethane-1,2-dione

• ChemBase ID: 176085
• Molecular Formular: C27H25N3O3
• Molecular Mass: 439.5057
• Monoisotopic Mass: 439.18959168
• SMILES: c1cccc(c1)C(=O)C(=O)c1ccc(cc1)CN1CCC(CC1)n1c2c([nH]c1=O)cccc2
• Canonical SMILES: O=C(C(=O)c1ccc(cc1)CN1CCC(CC1)n1c(=O)[nH]c2c1cccc2)c1ccccc1
• InChI: InChI=1S/C27H25N3O3/c31-25(20-6-2-1-3-7-20)26(32)21-12-10-19(11-13-21)18-29-16-14-22(15-17-29)30-24-9-5-4-8-23(24)28-27(30)33/h1-13,22H,14-18H2,(H,28,33)
• InChIKey: TUKMJZRJDWDVNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{[4-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)piperidin-1-yl]methyl}phenyl)-2-phenylethane-1,2-dione
• IUPAC Traditional name: 1-(4-{[4-(2-oxo-3H-1,3-benzodiazol-1-yl)piperidin-1-yl]methyl}phenyl)-2-phenylethane-1,2-dione
• Synonyms: 1-[4-[[4-(2,3-Dihydro-2-oxo-1H-benzimidazol-1-yl)-1-piperidinyl]methyl]phenyl]-2-phenyl-1,2-ethanedione; [4-[[4-(2,3-Dihydro-2-oxo-1H-benzimidazol-1-yl)-1-piperidinyl]methyl]phenyl]phenylethanedione; 1-(4-{[4-(2-Oxo-2,3-dihydro-1H-benzimidazol-1-yl)piperidin-1-yl]methyl}phenyl)-2-phenylethane-1,2-dione

Database IDs

• PubChem SID: 164231995
• PubChem CID: 21103194

CALCULATED PROPERTIES

• Acid pKa: 12.898573
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.626473
• LogD (pH = 7.4): 4.197787
• Log P: 4.2131686
• Molar Refractivity: 129.1892 cm^3
• Polarizability: 48.570236 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Yellow Solid

DETAILS

Toronto Research Chemicals - O869995

Intermediate for the preparation of Akti-1/2.