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

• ChemBase ID: 522251
• Molecular Formular: C16H21N3O
• Molecular Mass: 271.35744
• Monoisotopic Mass: 271.16846231
• SMILES: n1c([nH]cc1c1ccc(cc1)OCC)C1CNCCC1
• Canonical SMILES: CCOc1ccc(cc1)c1c[nH]c(n1)C1CCCNC1
• InChI: InChI=1S/C16H21N3O/c1-2-20-14-7-5-12(6-8-14)15-11-18-16(19-15)13-4-3-9-17-10-13/h5-8,11,13,17H,2-4,9-10H2,1H3,(H,18,19)
• InChIKey: CVHJRVFWAWHPQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.901615
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0687566
• LogD (pH = 7.4): 0.22273247
• Log P: 2.4695382
• Molar Refractivity: 79.7071 cm^3
• Polarizability: 32.411438 Å^3
• Polar Surface Area: 49.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.92
• LOG S: -2.67
• Polar Surface Area: 49.94 Å^2
• Rotatable Bonds: 4