3-[4-(3,4-diethoxyphenyl)-1H-imidazol-2-yl]piperidine

• ChemBase ID: 316779
• Molecular Formular: C18H25N3O2
• Molecular Mass: 315.41
• Monoisotopic Mass: 315.19467706
• SMILES: n1c([nH]cc1c1cc(c(cc1)OCC)OCC)C1CNCCC1
• Canonical SMILES: CCOc1cc(ccc1OCC)c1c[nH]c(n1)C1CCCNC1
• InChI: InChI=1S/C18H25N3O2/c1-3-22-16-8-7-13(10-17(16)23-4-2)15-12-20-18(21-15)14-6-5-9-19-11-14/h7-8,10,12,14,19H,3-6,9,11H2,1-2H3,(H,20,21)
• InChIKey: HXHCBNDNQQCWSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(3,4-diethoxyphenyl)-1H-imidazol-2-yl]piperidine
• IUPAC Traditional name: 3-[4-(3,4-diethoxyphenyl)-1H-imidazol-2-yl]piperidine
• Synonyms: 3-[4-(3,4-diethoxyphenyl)-1H-imidazol-2-yl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.819105
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8658555
• LogD (pH = 7.4): 0.42213282
• Log P: 2.668675
• Molar Refractivity: 90.9189 cm^3
• Polarizability: 36.751553 Å^3
• Polar Surface Area: 59.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.13
• LOG S: -3.17
• Polar Surface Area: 59.17 Å^2
• Rotatable Bonds: 6