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

• ChemBase ID: 501784
• Molecular Formular: C20H20FN3O3
• Molecular Mass: 369.3895032
• Monoisotopic Mass: 369.14886974
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(C(=O)COc2c(O)cccc2)CCCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCCN1C(=O)COc1ccccc1O
• InChI: InChI=1S/C20H20FN3O3/c21-13-8-9-14-15(11-13)23-20(22-14)16-5-3-4-10-24(16)19(26)12-27-18-7-2-1-6-17(18)25/h1-2,6-9,11,16,25H,3-5,10,12H2,(H,22,23)
• InChIKey: GQKOZSISWGTUOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.913437
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.810088
• LogD (pH = 7.4): 2.91643
• Log P: 2.9193242
• Molar Refractivity: 97.1561 cm^3
• Polarizability: 38.551765 Å^3
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.29
• LOG S: -3.85
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 4