(2S)-3-(1H-imidazol-4-yl)-2-(2-oxo-5,5-diphenylpiperidin-1-yl)propanamide

• ChemBase ID: 674438
• Molecular Formular: C23H24N4O2
• Molecular Mass: 388.46226
• Monoisotopic Mass: 388.18992603
• SMILES: N1([C@H](C(=O)N)Cc2nc[nH]c2)CC(CCC1=O)(c1ccccc1)c1ccccc1
• Canonical SMILES: NC(=O)[C@@H](N1CC(CCC1=O)(c1ccccc1)c1ccccc1)Cc1c[nH]cn1
• InChI: InChI=1S/C23H24N4O2/c24-22(29)20(13-19-14-25-16-26-19)27-15-23(12-11-21(27)28,17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-10,14,16,20H,11-13,15H2,(H2,24,29)(H,25,26)/t20-/m0/s1
• InChIKey: XUIUBNGFPXSDFS-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(1H-imidazol-4-yl)-2-(2-oxo-5,5-diphenylpiperidin-1-yl)propanamide
• IUPAC Traditional name: (2S)-3-(1H-imidazol-4-yl)-2-(2-oxo-5,5-diphenylpiperidin-1-yl)propanamide
• Synonyms: (2S)-3-(1H-imidazol-4-yl)-2-(2-oxo-5,5-diphenylpiperidin-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.0911045
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1244643
• LogD (pH = 7.4): 1.8564471
• Log P: 1.9067018
• Molar Refractivity: 120.7064 cm^3
• Polarizability: 42.746105 Å^3
• Polar Surface Area: 92.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.09
• LOG S: -3.8
• Polar Surface Area: 92.08 Å^2
• Rotatable Bonds: 6