1-{3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-(4-fluorophenoxy)ethan-1-one

• ChemBase ID: 526850
• Molecular Formular: C21H26FN3O2
• Molecular Mass: 371.4484432
• Monoisotopic Mass: 371.20090531
• SMILES: c1(n(ccn1)CC1CCC1)C1CN(C(=O)COc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)OCC(=O)N1CCCC(C1)c1nccn1CC1CCC1
• InChI: InChI=1S/C21H26FN3O2/c22-18-6-8-19(9-7-18)27-15-20(26)24-11-2-5-17(14-24)21-23-10-12-25(21)13-16-3-1-4-16/h6-10,12,16-17H,1-5,11,13-15H2
• InChIKey: HHWCFADSLGUXSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-(4-fluorophenoxy)ethan-1-one
• IUPAC Traditional name: 1-{3-[1-(cyclobutylmethyl)imidazol-2-yl]piperidin-1-yl}-2-(4-fluorophenoxy)ethanone
• Synonyms: 3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-[(4-fluorophenoxy)acetyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.580114
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2890565
• LogD (pH = 7.4): 2.926912
• Log P: 2.9556956
• Molar Refractivity: 100.9152 cm^3
• Polarizability: 38.855896 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.85
• LOG S: -4.34
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 6