3-(1-ethyl-1H-imidazol-2-yl)-1-[4-(1H-pyrrol-1-yl)benzoyl]piperidine

• ChemBase ID: 826277
• Molecular Formular: C21H24N4O
• Molecular Mass: 348.44146
• Monoisotopic Mass: 348.19501141
• SMILES: c1(C2CN(C(=O)c3ccc(n4cccc4)cc3)CCC2)n(ccn1)CC
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)C(=O)c1ccc(cc1)n1cccc1
• InChI: InChI=1S/C21H24N4O/c1-2-23-15-11-22-20(23)18-6-5-14-25(16-18)21(26)17-7-9-19(10-8-17)24-12-3-4-13-24/h3-4,7-13,15,18H,2,5-6,14,16H2,1H3
• InChIKey: PVWQQHNWQYGWCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-ethyl-1H-imidazol-2-yl)-1-[4-(1H-pyrrol-1-yl)benzoyl]piperidine
• IUPAC Traditional name: 3-(1-ethylimidazol-2-yl)-1-[4-(pyrrol-1-yl)benzoyl]piperidine
• Synonyms: 3-(1-ethyl-1H-imidazol-2-yl)-1-[4-(1H-pyrrol-1-yl)benzoyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5746262
• LogD (pH = 7.4): 3.2143939
• Log P: 3.2434452
• Molar Refractivity: 113.3652 cm^3
• Polarizability: 39.63643 Å^3
• Polar Surface Area: 43.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.02
• LOG S: -3.47
• Polar Surface Area: 43.06 Å^2
• Rotatable Bonds: 4