3-(1-butyl-1H-imidazol-2-yl)-1-[4-(difluoromethoxy)benzoyl]piperidine

• ChemBase ID: 548962
• Molecular Formular: C20H25F2N3O2
• Molecular Mass: 377.4282064
• Monoisotopic Mass: 377.1914835
• SMILES: c1(C2CN(C(=O)c3ccc(OC(F)F)cc3)CCC2)n(ccn1)CCCC
• Canonical SMILES: CCCCn1ccnc1C1CCCN(C1)C(=O)c1ccc(cc1)OC(F)F
• InChI: InChI=1S/C20H25F2N3O2/c1-2-3-11-24-13-10-23-18(24)16-5-4-12-25(14-16)19(26)15-6-8-17(9-7-15)27-20(21)22/h6-10,13,16,20H,2-5,11-12,14H2,1H3
• InChIKey: YVPXTCFMKJESHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-butyl-1H-imidazol-2-yl)-1-[4-(difluoromethoxy)benzoyl]piperidine
• IUPAC Traditional name: 3-(1-butylimidazol-2-yl)-1-[4-(difluoromethoxy)benzoyl]piperidine
• Synonyms: 3-(1-butyl-1H-imidazol-2-yl)-1-[4-(difluoromethoxy)benzoyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3503728
• LogD (pH = 7.4): 3.9891872
• Log P: 4.0181046
• Molar Refractivity: 99.2099 cm^3
• Polarizability: 37.316193 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: 2.92
• LOG S: -4.45
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 7