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

• ChemBase ID: 407358
• Molecular Formular: C20H29N3O2
• Molecular Mass: 343.46316
• Monoisotopic Mass: 343.22597718
• SMILES: n1c([nH]cc1c1cc(c(cc1)OCC)OCC)C1CN(CCC1)CC
• Canonical SMILES: CCOc1cc(ccc1OCC)c1c[nH]c(n1)C1CCCN(C1)CC
• InChI: InChI=1S/C20H29N3O2/c1-4-23-11-7-8-16(14-23)20-21-13-17(22-20)15-9-10-18(24-5-2)19(12-15)25-6-3/h9-10,12-13,16H,4-8,11,14H2,1-3H3,(H,21,22)
• InChIKey: FDEDQBRMIFVPHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.816723
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.18588789
• LogD (pH = 7.4): 1.4705805
• Log P: 3.4085307
• Molar Refractivity: 100.9622 cm^3
• Polarizability: 40.442097 Å^3
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.05
• LOG S: -4.15
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 7