3-{5-[(2E)-but-2-en-2-yl]-4-phenyl-1H-imidazol-1-yl}piperidine

• ChemBase ID: 510826
• Molecular Formular: C18H23N3
• Molecular Mass: 281.39532
• Monoisotopic Mass: 281.18919775
• SMILES: c1(n(cnc1c1ccccc1)C1CNCCC1)/C(=C/C)/C
• Canonical SMILES: C/C=C(/c1c(ncn1C1CCCNC1)c1ccccc1)\C
• InChI: InChI=1S/C18H23N3/c1-3-14(2)18-17(15-8-5-4-6-9-15)20-13-21(18)16-10-7-11-19-12-16/h3-6,8-9,13,16,19H,7,10-12H2,1-2H3/b14-3+
• InChIKey: GWSKBECKVIAKOT-LZWSPWQCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.16137789
• LogD (pH = 7.4): 1.1512318
• Log P: 3.5554214
• Molar Refractivity: 88.1286 cm^3
• Polarizability: 35.32663 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.78
• LOG S: -3.47
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 3