2-(2-ethoxyphenyl)-1-[3-(1H-imidazol-2-yl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 864387
• Molecular Formular: C18H23N3O2
• Molecular Mass: 313.39412
• Monoisotopic Mass: 313.17902699
• SMILES: N1(C(=O)Cc2c(OCC)cccc2)CC(c2ncc[nH]2)CCC1
• Canonical SMILES: CCOc1ccccc1CC(=O)N1CCCC(C1)c1ncc[nH]1
• InChI: InChI=1S/C18H23N3O2/c1-2-23-16-8-4-3-6-14(16)12-17(22)21-11-5-7-15(13-21)18-19-9-10-20-18/h3-4,6,8-10,15H,2,5,7,11-13H2,1H3,(H,19,20)
• InChIKey: ARJSXNJHBBQEHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-ethoxyphenyl)-1-[3-(1H-imidazol-2-yl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(2-ethoxyphenyl)-1-[3-(1H-imidazol-2-yl)piperidin-1-yl]ethanone
• Synonyms: 1-[(2-ethoxyphenyl)acetyl]-3-(1H-imidazol-2-yl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.868152
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1247234
• LogD (pH = 7.4): 1.8380181
• Log P: 1.8807447
• Molar Refractivity: 89.2307 cm^3
• Polarizability: 34.46232 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.84
• LOG S: -3.06
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 5