1-(1-tert-butyl-1H-pyrrole-3-carbonyl)-3-(1H-imidazol-2-yl)piperidine

• ChemBase ID: 748860
• Molecular Formular: C17H24N4O
• Molecular Mass: 300.39866
• Monoisotopic Mass: 300.19501141
• SMILES: c1(C(=O)N2CC(c3ncc[nH]3)CCC2)cn(cc1)C(C)(C)C
• Canonical SMILES: O=C(c1ccn(c1)C(C)(C)C)N1CCCC(C1)c1ncc[nH]1
• InChI: InChI=1S/C17H24N4O/c1-17(2,3)21-10-6-14(12-21)16(22)20-9-4-5-13(11-20)15-18-7-8-19-15/h6-8,10,12-13H,4-5,9,11H2,1-3H3,(H,18,19)
• InChIKey: CEVZYIDBNQLIQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-tert-butyl-1H-pyrrole-3-carbonyl)-3-(1H-imidazol-2-yl)piperidine
• IUPAC Traditional name: 1-(1-tert-butylpyrrole-3-carbonyl)-3-(1H-imidazol-2-yl)piperidine
• Synonyms: 1-[(1-tert-butyl-1H-pyrrol-3-yl)carbonyl]-3-(1H-imidazol-2-yl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.868147
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3029431
• LogD (pH = 7.4): 2.016236
• Log P: 2.0589623
• Molar Refractivity: 87.4286 cm^3
• Polarizability: 33.04337 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: 0.61
• LOG S: -1.91
• Polar Surface Area: 53.92 Å^2
• Rotatable Bonds: 3