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

• ChemBase ID: 402806
• Molecular Formular: C20H22FN5O2
• Molecular Mass: 383.4193832
• Monoisotopic Mass: 383.17575319
• SMILES: n1c([nH]c2c1cc(cc2)F)COCC(=O)N1CCN(c2ncccc2C)CC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)COCC(=O)N1CCN(CC1)c1ncccc1C
• InChI: InChI=1S/C20H22FN5O2/c1-14-3-2-6-22-20(14)26-9-7-25(8-10-26)19(27)13-28-12-18-23-16-5-4-15(21)11-17(16)24-18/h2-6,11H,7-10,12-13H2,1H3,(H,23,24)
• InChIKey: ZCQUMMAOUHUJIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.262727
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.86574835
• LogD (pH = 7.4): 1.9818602
• Log P: 2.0979881
• Molar Refractivity: 103.5256 cm^3
• Polarizability: 39.97184 Å^3
• Polar Surface Area: 74.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.38
• LOG S: -4.03
• Polar Surface Area: 74.35 Å^2
• Rotatable Bonds: 5