4-(1-ethyl-1H-imidazol-2-yl)-1-(1H-pyrrole-2-carbonyl)piperidine

• ChemBase ID: 540577
• Molecular Formular: C15H20N4O
• Molecular Mass: 272.3455
• Monoisotopic Mass: 272.16371128
• SMILES: c1(n(ccn1)CC)C1CCN(C(=O)c2[nH]ccc2)CC1
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)C(=O)c1ccc[nH]1
• InChI: InChI=1S/C15H20N4O/c1-2-18-11-8-17-14(18)12-5-9-19(10-6-12)15(20)13-4-3-7-16-13/h3-4,7-8,11-12,16H,2,5-6,9-10H2,1H3
• InChIKey: VKTAMVMRBUILLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-ethyl-1H-imidazol-2-yl)-1-(1H-pyrrole-2-carbonyl)piperidine
• IUPAC Traditional name: 4-(1-ethylimidazol-2-yl)-1-(1H-pyrrole-2-carbonyl)piperidine
• Synonyms: 4-(1-ethyl-1H-imidazol-2-yl)-1-(1H-pyrrol-2-ylcarbonyl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.760786
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.44339797
• LogD (pH = 7.4): 1.0951033
• Log P: 1.1259044
• Molar Refractivity: 78.4031 cm^3
• Polarizability: 29.365467 Å^3
• Polar Surface Area: 53.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: -0.73
• LOG S: -1.87
• Polar Surface Area: 53.92 Å^2
• Rotatable Bonds: 3