3-(2-ethyl-1H-imidazol-1-yl)-1-[3-(2-fluorophenoxymethyl)piperidin-1-yl]propan-1-one

• ChemBase ID: 779497
• Molecular Formular: C20H26FN3O2
• Molecular Mass: 359.4377432
• Monoisotopic Mass: 359.20090531
• SMILES: N1(C(=O)CCn2c(ncc2)CC)CC(COc2c(F)cccc2)CCC1
• Canonical SMILES: CCc1nccn1CCC(=O)N1CCCC(C1)COc1ccccc1F
• InChI: InChI=1S/C20H26FN3O2/c1-2-19-22-10-13-23(19)12-9-20(25)24-11-5-6-16(14-24)15-26-18-8-4-3-7-17(18)21/h3-4,7-8,10,13,16H,2,5-6,9,11-12,14-15H2,1H3
• InChIKey: DGLAPTSUEQZPQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-ethyl-1H-imidazol-1-yl)-1-[3-(2-fluorophenoxymethyl)piperidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(2-ethylimidazol-1-yl)-1-[3-(2-fluorophenoxymethyl)piperidin-1-yl]propan-1-one
• Synonyms: 1-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-3-[(2-fluorophenoxy)methyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5605736
• LogD (pH = 7.4): 2.3575885
• Log P: 2.5545287
• Molar Refractivity: 98.2965 cm^3
• Polarizability: 37.745037 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.75
• LOG S: -4.17
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 7