1-(4-{5-fluoro-2-[(2-methoxyphenyl)methyl]-1H-1,3-benzodiazol-1-yl}piperidin-1-yl)ethan-1-one

• ChemBase ID: 337581
• Molecular Formular: C22H24FN3O2
• Molecular Mass: 381.4432632
• Monoisotopic Mass: 381.18525524
• SMILES: c1(nc2c(n1C1CCN(C(=O)C)CC1)ccc(c2)F)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1Cc1nc2c(n1C1CCN(CC1)C(=O)C)ccc(c2)F
• InChI: InChI=1S/C22H24FN3O2/c1-15(27)25-11-9-18(10-12-25)26-20-8-7-17(23)14-19(20)24-22(26)13-16-5-3-4-6-21(16)28-2/h3-8,14,18H,9-13H2,1-2H3
• InChIKey: VZYUMWKCXMRYQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3155105
• LogD (pH = 7.4): 2.6718364
• Log P: 2.6793158
• Molar Refractivity: 105.4297 cm^3
• Polarizability: 41.53396 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.39
• LOG S: -4.27
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 3