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

• ChemBase ID: 695894
• Molecular Formular: C20H22N4O
• Molecular Mass: 334.41488
• Monoisotopic Mass: 334.17936134
• SMILES: c1(n(ccn1)Cc1ccccc1)C1CN(C(=O)c2[nH]ccc2)CCC1
• Canonical SMILES: O=C(c1ccc[nH]1)N1CCCC(C1)c1nccn1Cc1ccccc1
• InChI: InChI=1S/C20H22N4O/c25-20(18-9-4-10-21-18)24-12-5-8-17(15-24)19-22-11-13-23(19)14-16-6-2-1-3-7-16/h1-4,6-7,9-11,13,17,21H,5,8,12,14-15H2
• InChIKey: NKGPKIOMPXDWEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-benzyl-1H-imidazol-2-yl)-1-(1H-pyrrole-2-carbonyl)piperidine
• IUPAC Traditional name: 3-(1-benzylimidazol-2-yl)-1-(1H-pyrrole-2-carbonyl)piperidine
• Synonyms: 3-(1-benzyl-1H-imidazol-2-yl)-1-(1H-pyrrol-2-ylcarbonyl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.759834
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0021338
• LogD (pH = 7.4): 2.6229436
• Log P: 2.649477
• Molar Refractivity: 98.1131 cm^3
• Polarizability: 37.11386 Å^3
• Polar Surface Area: 53.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 0.57
• LOG S: -2.12
• Polar Surface Area: 53.92 Å^2
• Rotatable Bonds: 4