4-(1-butyl-1H-imidazol-2-yl)-1-(3-fluoro-4-methoxybenzoyl)piperidine

• ChemBase ID: 560612
• Molecular Formular: C20H26FN3O2
• Molecular Mass: 359.4377432
• Monoisotopic Mass: 359.20090531
• SMILES: c1(n(ccn1)CCCC)C1CCN(C(=O)c2cc(c(cc2)OC)F)CC1
• Canonical SMILES: CCCCn1ccnc1C1CCN(CC1)C(=O)c1ccc(c(c1)F)OC
• InChI: InChI=1S/C20H26FN3O2/c1-3-4-10-23-13-9-22-19(23)15-7-11-24(12-8-15)20(25)16-5-6-18(26-2)17(21)14-16/h5-6,9,13-15H,3-4,7-8,10-12H2,1-2H3
• InChIKey: NMIZUPPKDCWALI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-butyl-1H-imidazol-2-yl)-1-(3-fluoro-4-methoxybenzoyl)piperidine
• IUPAC Traditional name: 4-(1-butylimidazol-2-yl)-1-(3-fluoro-4-methoxybenzoyl)piperidine
• Synonyms: 4-(1-butyl-1H-imidazol-2-yl)-1-(3-fluoro-4-methoxybenzoyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3967078
• LogD (pH = 7.4): 3.0474815
• Log P: 3.078141
• Molar Refractivity: 99.5714 cm^3
• Polarizability: 37.526882 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: 2.9
• LOG S: -4.3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 6