1-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)-3-[2-(methylsulfanyl)benzoyl]piperidine

• ChemBase ID: 499097
• Molecular Formular: C24H25N3O2S
• Molecular Mass: 419.5392
• Monoisotopic Mass: 419.16674806
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)N1CC(C(=O)c2c(SC)cccc2)CCC1
• Canonical SMILES: CSc1ccccc1C(=O)C1CCCN(C1)C(=O)c1nc([nH]c1C)c1ccccc1
• InChI: InChI=1S/C24H25N3O2S/c1-16-21(26-23(25-16)17-9-4-3-5-10-17)24(29)27-14-8-11-18(15-27)22(28)19-12-6-7-13-20(19)30-2/h3-7,9-10,12-13,18H,8,11,14-15H2,1-2H3,(H,25,26)
• InChIKey: OGBSPGSJPAYZEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)-3-[2-(methylsulfanyl)benzoyl]piperidine
• IUPAC Traditional name: 1-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)-3-[2-(methylsulfanyl)benzoyl]piperidine
• Synonyms: {1-[(5-methyl-2-phenyl-1H-imidazol-4-yl)carbonyl]-3-piperidinyl}[2-(methylthio)phenyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.571987
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.368233
• LogD (pH = 7.4): 4.3740897
• Log P: 4.3744245
• Molar Refractivity: 132.5678 cm^3
• Polarizability: 46.871613 Å^3
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.25
• LOG S: -6.44
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 4