2-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methoxy]-1-[4-(1H-imidazol-2-yl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 457591
• Molecular Formular: C18H20FN5O2
• Molecular Mass: 357.3821032
• Monoisotopic Mass: 357.16010313
• SMILES: n1c([nH]c2c1cc(cc2)F)COCC(=O)N1CCC(c2ncc[nH]2)CC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)COCC(=O)N1CCC(CC1)c1ncc[nH]1
• InChI: InChI=1S/C18H20FN5O2/c19-13-1-2-14-15(9-13)23-16(22-14)10-26-11-17(25)24-7-3-12(4-8-24)18-20-5-6-21-18/h1-2,5-6,9,12H,3-4,7-8,10-11H2,(H,20,21)(H,22,23)
• InChIKey: CQONCTDILVLXOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methoxy]-1-[4-(1H-imidazol-2-yl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methoxy]-1-[4-(1H-imidazol-2-yl)piperidin-1-yl]ethanone
• Synonyms: 5-fluoro-2-({2-[4-(1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethoxy}methyl)-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.25273
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.09750627
• LogD (pH = 7.4): 0.69753176
• Log P: 0.74383885
• Molar Refractivity: 92.9709 cm^3
• Polarizability: 36.63397 Å^3
• Polar Surface Area: 86.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.54
• LOG S: -3.12
• Polar Surface Area: 86.9 Å^2
• Rotatable Bonds: 5