1-(4-fluoro-3-methylbenzoyl)-4-(1-methyl-1H-imidazol-2-yl)piperidine

• ChemBase ID: 583101
• Molecular Formular: C17H20FN3O
• Molecular Mass: 301.3586032
• Monoisotopic Mass: 301.1590405
• SMILES: c1(n(ccn1)C)C1CCN(C(=O)c2cc(c(cc2)F)C)CC1
• Canonical SMILES: O=C(c1ccc(c(c1)C)F)N1CCC(CC1)c1nccn1C
• InChI: InChI=1S/C17H20FN3O/c1-12-11-14(3-4-15(12)18)17(22)21-8-5-13(6-9-21)16-19-7-10-20(16)2/h3-4,7,10-11,13H,5-6,8-9H2,1-2H3
• InChIKey: DHKYGSRGPOZMNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluoro-3-methylbenzoyl)-4-(1-methyl-1H-imidazol-2-yl)piperidine
• IUPAC Traditional name: 1-(4-fluoro-3-methylbenzoyl)-4-(1-methylimidazol-2-yl)piperidine
• Synonyms: 1-(4-fluoro-3-methylbenzoyl)-4-(1-methyl-1H-imidazol-2-yl)piperidine

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7294443
• LogD (pH = 7.4): 2.3927011
• Log P: 2.4253345
• Molar Refractivity: 84.2758 cm^3
• Polarizability: 31.245838 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 2
• H Acceptors: 2
• H Donor: 0
• Log P: 1.26
• LOG S: -2.47