1-{2-[5-(2-methylprop-1-en-1-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}piperidine-3-carboxamide

• ChemBase ID: 513980
• Molecular Formular: C21H28N4O
• Molecular Mass: 352.47322
• Monoisotopic Mass: 352.22631154
• SMILES: c1(c(ncn1CCN1CC(C(=O)N)CCC1)c1ccccc1)C=C(C)C
• Canonical SMILES: CC(=Cc1n(CCN2CCCC(C2)C(=O)N)cnc1c1ccccc1)C
• InChI: InChI=1S/C21H28N4O/c1-16(2)13-19-20(17-7-4-3-5-8-17)23-15-25(19)12-11-24-10-6-9-18(14-24)21(22)26/h3-5,7-8,13,15,18H,6,9-12,14H2,1-2H3,(H2,22,26)
• InChIKey: VPHLWGIYPZSUTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[5-(2-methylprop-1-en-1-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}piperidine-3-carboxamide
• IUPAC Traditional name: 1-{2-[5-(2-methylprop-1-en-1-yl)-4-phenylimidazol-1-yl]ethyl}piperidine-3-carboxamide
• Synonyms: 1-{2-[5-(2-methylprop-1-en-1-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.434551
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6856612
• LogD (pH = 7.4): 0.8867693
• Log P: 2.838947
• Molar Refractivity: 106.2622 cm^3
• Polarizability: 41.992092 Å^3
• Polar Surface Area: 64.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.44
• LOG S: -4.71
• Polar Surface Area: 64.15 Å^2
• Rotatable Bonds: 6