ethyl 2-{1-[3-(1H-imidazol-2-yl)benzoyl]piperidin-2-yl}acetate

• ChemBase ID: 508189
• Molecular Formular: C19H23N3O3
• Molecular Mass: 341.40422
• Monoisotopic Mass: 341.17394161
• SMILES: N1(C(=O)c2cc(c3ncc[nH]3)ccc2)C(CC(=O)OCC)CCCC1
• Canonical SMILES: CCOC(=O)CC1CCCCN1C(=O)c1cccc(c1)c1ncc[nH]1
• InChI: InChI=1S/C19H23N3O3/c1-2-25-17(23)13-16-8-3-4-11-22(16)19(24)15-7-5-6-14(12-15)18-20-9-10-21-18/h5-7,9-10,12,16H,2-4,8,11,13H2,1H3,(H,20,21)
• InChIKey: NQQXTEMKRFQKSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{1-[3-(1H-imidazol-2-yl)benzoyl]piperidin-2-yl}acetate
• IUPAC Traditional name: ethyl 2-{1-[3-(1H-imidazol-2-yl)benzoyl]piperidin-2-yl}acetate
• Synonyms: ethyl {1-[3-(1H-imidazol-2-yl)benzoyl]-2-piperidinyl}acetate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.624095
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6410646
• LogD (pH = 7.4): 2.2768672
• Log P: 2.3053696
• Molar Refractivity: 105.1001 cm^3
• Polarizability: 36.85105 Å^3
• Polar Surface Area: 75.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.76
• LOG S: -3.19
• Polar Surface Area: 75.29 Å^2
• Rotatable Bonds: 6