2-(4-fluorophenyl)-1-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one

• ChemBase ID: 849407
• Molecular Formular: C22H23FN4O
• Molecular Mass: 378.4426232
• Monoisotopic Mass: 378.1855896
• SMILES: c1(n(ccn1)Cc1ccncc1)C1CN(C(=O)Cc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CC(=O)N1CCCC(C1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C22H23FN4O/c23-20-5-3-17(4-6-20)14-21(28)26-12-1-2-19(16-26)22-25-11-13-27(22)15-18-7-9-24-10-8-18/h3-11,13,19H,1-2,12,14-16H2
• InChIKey: PFWDWFSZBHKYDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorophenyl)-1-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-(4-fluorophenyl)-1-{3-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}ethanone
• Synonyms: 4-[(2-{1-[(4-fluorophenyl)acetyl]piperidin-3-yl}-1H-imidazol-1-yl)methyl]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6391274
• LogD (pH = 7.4): 2.5231056
• Log P: 2.5547867
• Molar Refractivity: 105.5877 cm^3
• Polarizability: 40.214592 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.97
• LOG S: -2.34
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 5