N-(4-ethylphenyl)-2-[2-(1H-imidazol-1-yl)ethyl]piperidine-1-carboxamide

• ChemBase ID: 701192
• Molecular Formular: C19H26N4O
• Molecular Mass: 326.43594
• Monoisotopic Mass: 326.21066147
• SMILES: C(=O)(N1C(CCn2cncc2)CCCC1)Nc1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)NC(=O)N1CCCCC1CCn1cncc1
• InChI: InChI=1S/C19H26N4O/c1-2-16-6-8-17(9-7-16)21-19(24)23-12-4-3-5-18(23)10-13-22-14-11-20-15-22/h6-9,11,14-15,18H,2-5,10,12-13H2,1H3,(H,21,24)
• InChIKey: CRPYBYXSQZUIQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-ethylphenyl)-2-[2-(1H-imidazol-1-yl)ethyl]piperidine-1-carboxamide
• IUPAC Traditional name: N-(4-ethylphenyl)-2-[2-(imidazol-1-yl)ethyl]piperidine-1-carboxamide
• Synonyms: N-(4-ethylphenyl)-2-[2-(1H-imidazol-1-yl)ethyl]-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.738617
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6269455
• LogD (pH = 7.4): 3.0911176
• Log P: 3.1597726
• Molar Refractivity: 97.6514 cm^3
• Polarizability: 36.67608 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.73
• LOG S: -3.91
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5