1-{4-[3-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]phenyl}pyrrolidin-2-one

• ChemBase ID: 476972
• Molecular Formular: C21H26N4O2
• Molecular Mass: 366.45674
• Monoisotopic Mass: 366.20557609
• SMILES: c1(C2CN(C(=O)c3ccc(N4C(=O)CCC4)cc3)CCC2)n(ccn1)CC
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)C(=O)c1ccc(cc1)N1CCCC1=O
• InChI: InChI=1S/C21H26N4O2/c1-2-23-14-11-22-20(23)17-5-3-12-24(15-17)21(27)16-7-9-18(10-8-16)25-13-4-6-19(25)26/h7-11,14,17H,2-6,12-13,15H2,1H3
• InChIKey: DFSFAPIOVHEPQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[3-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]phenyl}pyrrolidin-2-one
• IUPAC Traditional name: 1-{4-[3-(1-ethylimidazol-2-yl)piperidine-1-carbonyl]phenyl}pyrrolidin-2-one
• Synonyms: 1-(4-{[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]carbonyl}phenyl)pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.94188714
• LogD (pH = 7.4): 1.5816547
• Log P: 1.610706
• Molar Refractivity: 104.487 cm^3
• Polarizability: 39.485867 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.64
• LOG S: -2.42
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 4