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

• ChemBase ID: 635282
• Molecular Formular: C18H20FN5O2
• Molecular Mass: 357.3821032
• Monoisotopic Mass: 357.16010313
• SMILES: n1c([nH]c2c1cc(cc2)F)COCC(=O)N1CC(c2ncc[nH]2)CCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)COCC(=O)N1CCCC(C1)c1ncc[nH]1
• InChI: InChI=1S/C18H20FN5O2/c19-13-3-4-14-15(8-13)23-16(22-14)10-26-11-17(25)24-7-1-2-12(9-24)18-20-5-6-21-18/h3-6,8,12H,1-2,7,9-11H2,(H,20,21)(H,22,23)
• InChIKey: UPTCYFFSLYNDQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 0.07063588
• LogD (pH = 7.4): 0.8559595
• Log P: 0.8997463
• Molar Refractivity: 92.8169 cm^3
• Polarizability: 36.63388 Å^3
• Polar Surface Area: 86.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 11.252073
• H Acceptors: 4
• H Donor: 2

供应商提供(Chembridge)

• Log P: 1.59
• LOG S: -3.16
• Polar Surface Area: 86.9 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 2