3-(2,5-difluorobenzoyl)-1-[3-(1H-imidazol-2-yl)benzoyl]piperidine

• ChemBase ID: 750629
• Molecular Formular: C22H19F2N3O2
• Molecular Mass: 395.4019664
• Monoisotopic Mass: 395.1445333
• SMILES: N1(C(=O)c2cc(c3ncc[nH]3)ccc2)CC(C(=O)c2c(ccc(c2)F)F)CCC1
• Canonical SMILES: Fc1ccc(c(c1)C(=O)C1CCCN(C1)C(=O)c1cccc(c1)c1ncc[nH]1)F
• InChI: InChI=1S/C22H19F2N3O2/c23-17-6-7-19(24)18(12-17)20(28)16-5-2-10-27(13-16)22(29)15-4-1-3-14(11-15)21-25-8-9-26-21/h1,3-4,6-9,11-12,16H,2,5,10,13H2,(H,25,26)
• InChIKey: QNQVMGJRSDUDRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,5-difluorobenzoyl)-1-[3-(1H-imidazol-2-yl)benzoyl]piperidine
• IUPAC Traditional name: 3-(2,5-difluorobenzoyl)-1-[3-(1H-imidazol-2-yl)benzoyl]piperidine
• Synonyms: (2,5-difluorophenyl){1-[3-(1H-imidazol-2-yl)benzoyl]-3-piperidinyl}methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.62326
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.781886
• LogD (pH = 7.4): 3.417696
• Log P: 3.4461994
• Molar Refractivity: 115.464 cm^3
• Polarizability: 39.55993 Å^3
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.91
• LOG S: -5.8
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 4