2-(2-ethyl-1H-imidazol-1-yl)-1-{3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl}ethan-1-one

• ChemBase ID: 615242
• Molecular Formular: C20H26FN3O
• Molecular Mass: 343.4383432
• Monoisotopic Mass: 343.20599069
• SMILES: n1(c(ncc1)CC)CC(=O)N1CC(CCc2c(F)cccc2)CCC1
• Canonical SMILES: CCc1nccn1CC(=O)N1CCCC(C1)CCc1ccccc1F
• InChI: InChI=1S/C20H26FN3O/c1-2-19-22-11-13-23(19)15-20(25)24-12-5-6-16(14-24)9-10-17-7-3-4-8-18(17)21/h3-4,7-8,11,13,16H,2,5-6,9-10,12,14-15H2,1H3
• InChIKey: PDAPYBHUJAGQSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-ethyl-1H-imidazol-1-yl)-1-{3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-(2-ethylimidazol-1-yl)-1-{3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl}ethanone
• Synonyms: 1-[(2-ethyl-1H-imidazol-1-yl)acetyl]-3-[2-(2-fluorophenyl)ethyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.418981
• LogD (pH = 7.4): 3.2261686
• Log P: 3.4014275
• Molar Refractivity: 96.8043 cm^3
• Polarizability: 36.97514 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.58
• LOG S: -4.76
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 6