4-({2-[1-(2,5-difluorobenzoyl)piperidin-3-yl]-1H-imidazol-1-yl}methyl)pyridine

• ChemBase ID: 611234
• Molecular Formular: C21H20F2N4O
• Molecular Mass: 382.4065064
• Monoisotopic Mass: 382.16051772
• SMILES: C(=O)(c1c(ccc(c1)F)F)N1CC(c2n(ccn2)Cc2ccncc2)CCC1
• Canonical SMILES: Fc1ccc(c(c1)C(=O)N1CCCC(C1)c1nccn1Cc1ccncc1)F
• InChI: InChI=1S/C21H20F2N4O/c22-17-3-4-19(23)18(12-17)21(28)27-10-1-2-16(14-27)20-25-9-11-26(20)13-15-5-7-24-8-6-15/h3-9,11-12,16H,1-2,10,13-14H2
• InChIKey: DDQXKADJWXSCFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({2-[1-(2,5-difluorobenzoyl)piperidin-3-yl]-1H-imidazol-1-yl}methyl)pyridine
• IUPAC Traditional name: 4-({2-[1-(2,5-difluorobenzoyl)piperidin-3-yl]imidazol-1-yl}methyl)pyridine
• Synonyms: 4-({2-[1-(2,5-difluorobenzoyl)piperidin-3-yl]-1H-imidazol-1-yl}methyl)pyridine

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8016661
• LogD (pH = 7.4): 2.6856425
• Log P: 2.7173233
• Molar Refractivity: 101.7527 cm^3
• Polarizability: 37.87541 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 4

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.86
• LOG S: -1.42
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 4