4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-(1H-pyrrole-2-carbonyl)piperidine

• ChemBase ID: 401631
• Molecular Formular: C18H24N4O
• Molecular Mass: 312.40936
• Monoisotopic Mass: 312.19501141
• SMILES: n1(c(ncc1)C1CCN(C(=O)c2[nH]ccc2)CC1)CC1CCC1
• Canonical SMILES: O=C(c1ccc[nH]1)N1CCC(CC1)c1nccn1CC1CCC1
• InChI: InChI=1S/C18H24N4O/c23-18(16-5-2-8-19-16)21-10-6-15(7-11-21)17-20-9-12-22(17)13-14-3-1-4-14/h2,5,8-9,12,14-15,19H,1,3-4,6-7,10-11,13H2
• InChIKey: QBWDHUDOAZWBNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 53.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.760786
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3138902
• LogD (pH = 7.4): 1.9637247
• Log P: 1.9942423
• Molar Refractivity: 90.1975 cm^3
• Polarizability: 34.158634 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 53.92 Å^2
• Rotatable Bonds: 4
• H Acceptors: 2
• H Donor: 1
• Log P: 0.2
• LOG S: -2.96