4-({[4-(1H-imidazol-1-yl)phenyl]methyl}amino)-1-phenylpyrrolidin-2-one

• ChemBase ID: 784920
• Molecular Formular: C20H20N4O
• Molecular Mass: 332.399
• Monoisotopic Mass: 332.16371128
• SMILES: N1(C(=O)CC(C1)NCc1ccc(n2cncc2)cc1)c1ccccc1
• Canonical SMILES: O=C1CC(CN1c1ccccc1)NCc1ccc(cc1)n1cncc1
• InChI: InChI=1S/C20H20N4O/c25-20-12-17(14-24(20)19-4-2-1-3-5-19)22-13-16-6-8-18(9-7-16)23-11-10-21-15-23/h1-11,15,17,22H,12-14H2
• InChIKey: SPDYXQGTMFPTFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({[4-(1H-imidazol-1-yl)phenyl]methyl}amino)-1-phenylpyrrolidin-2-one
• IUPAC Traditional name: 4-({[4-(imidazol-1-yl)phenyl]methyl}amino)-1-phenylpyrrolidin-2-one
• Synonyms: 4-{[4-(1H-imidazol-1-yl)benzyl]amino}-1-phenyl-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.943659
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1451901
• LogD (pH = 7.4): 0.91679776
• Log P: 2.1963654
• Molar Refractivity: 107.1328 cm^3
• Polarizability: 38.227364 Å^3
• Polar Surface Area: 50.16 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: 2.4
• LOG S: -3.67
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5