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

• ChemBase ID: 542906
• Molecular Formular: C21H26N4O2
• Molecular Mass: 366.45674
• Monoisotopic Mass: 366.20557609
• SMILES: c1(n(ccn1)CC)C1CCN(C(=O)c2cc(N3C(=O)CCC3)ccc2)CC1
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)C(=O)c1cccc(c1)N1CCCC1=O
• InChI: InChI=1S/C21H26N4O2/c1-2-23-14-10-22-20(23)16-8-12-24(13-9-16)21(27)17-5-3-6-18(15-17)25-11-4-7-19(25)26/h3,5-6,10,14-16H,2,4,7-9,11-13H2,1H3
• InChIKey: BQTJRDLTQYADIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7722921
• LogD (pH = 7.4): 1.4239976
• Log P: 1.4547986
• Molar Refractivity: 104.641 cm^3
• Polarizability: 39.486137 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: 0.38
• LOG S: -2.2
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 4