3-(2,5-difluorobenzoyl)-1-[(2-methyl-1H-imidazol-4-yl)methyl]piperidine

• ChemBase ID: 357439
• Molecular Formular: C17H19F2N3O
• Molecular Mass: 319.3490664
• Monoisotopic Mass: 319.14961868
• SMILES: c1(C(=O)C2CN(Cc3nc([nH]c3)C)CCC2)c(ccc(c1)F)F
• Canonical SMILES: Fc1ccc(c(c1)C(=O)C1CCCN(C1)Cc1c[nH]c(n1)C)F
• InChI: InChI=1S/C17H19F2N3O/c1-11-20-8-14(21-11)10-22-6-2-3-12(9-22)17(23)15-7-13(18)4-5-16(15)19/h4-5,7-8,12H,2-3,6,9-10H2,1H3,(H,20,21)
• InChIKey: AHQJCJFUOXLCGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.43815
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9880999
• LogD (pH = 7.4): 2.1399324
• Log P: 2.2693703
• Molar Refractivity: 83.9518 cm^3
• Polarizability: 31.610773 Å^3
• Polar Surface Area: 48.99 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: 2.17
• LOG S: -3.41
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 4