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

• ChemBase ID: 621699
• Molecular Formular: C17H19F2N3O2
• Molecular Mass: 335.3484664
• Monoisotopic Mass: 335.1445333
• SMILES: c1(n(ccn1)C)C1CCN(C(=O)c2ccc(OC(F)F)cc2)CC1
• Canonical SMILES: FC(Oc1ccc(cc1)C(=O)N1CCC(CC1)c1nccn1C)F
• InChI: InChI=1S/C17H19F2N3O2/c1-21-11-8-20-15(21)12-6-9-22(10-7-12)16(23)13-2-4-14(5-3-13)24-17(18)19/h2-5,8,11-12,17H,6-7,9-10H2,1H3
• InChIKey: KGLYTXBMNJTGJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.842408
• LogD (pH = 7.4): 2.5056646
• Log P: 2.5382981
• Molar Refractivity: 85.4903 cm^3
• Polarizability: 31.839666 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.28
• LOG S: -2.74
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 4