3-{[2-(4-ethylphenyl)-1H-imidazol-1-yl]methyl}-1-methylpiperidine

• ChemBase ID: 582209
• Molecular Formular: C18H25N3
• Molecular Mass: 283.4112
• Monoisotopic Mass: 283.20484782
• SMILES: n1(c(ncc1)c1ccc(cc1)CC)CC1CN(CCC1)C
• Canonical SMILES: CCc1ccc(cc1)c1nccn1CC1CCCN(C1)C
• InChI: InChI=1S/C18H25N3/c1-3-15-6-8-17(9-7-15)18-19-10-12-21(18)14-16-5-4-11-20(2)13-16/h6-10,12,16H,3-5,11,13-14H2,1-2H3
• InChIKey: XPDKCFWOSPUNBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(4-ethylphenyl)-1H-imidazol-1-yl]methyl}-1-methylpiperidine
• IUPAC Traditional name: 3-{[2-(4-ethylphenyl)imidazol-1-yl]methyl}-1-methylpiperidine
• Synonyms: 3-{[2-(4-ethylphenyl)-1H-imidazol-1-yl]methyl}-1-methylpiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.2812647
• LogD (pH = 7.4): 1.4368324
• Log P: 3.5901759
• Molar Refractivity: 98.8236 cm^3
• Polarizability: 34.677444 Å^3
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.32
• LOG S: -3.1
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 4