2-[4-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]-N-cyclooctylacetamide

• ChemBase ID: 463039
• Molecular Formular: C22H38N4O
• Molecular Mass: 374.56332
• Monoisotopic Mass: 374.30456186
• SMILES: c1(n(ccn1)CCCC)C1CCN(CC(=O)NC2CCCCCCC2)CC1
• Canonical SMILES: CCCCn1ccnc1C1CCN(CC1)CC(=O)NC1CCCCCCC1
• InChI: InChI=1S/C22H38N4O/c1-2-3-14-26-17-13-23-22(26)19-11-15-25(16-12-19)18-21(27)24-20-9-7-5-4-6-8-10-20/h13,17,19-20H,2-12,14-16,18H2,1H3,(H,24,27)
• InChIKey: IWGAPCKWPFOOQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]-N-cyclooctylacetamide
• IUPAC Traditional name: 2-[4-(1-butylimidazol-2-yl)piperidin-1-yl]-N-cyclooctylacetamide
• Synonyms: 2-[4-(1-butyl-1H-imidazol-2-yl)-1-piperidinyl]-N-cyclooctylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.560558
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9104135
• LogD (pH = 7.4): 3.2096705
• Log P: 3.595166
• Molar Refractivity: 110.9698 cm^3
• Polarizability: 43.252483 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.63
• LOG S: -5.88
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7