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

• ChemBase ID: 626636
• Molecular Formular: C20H20FN3O2
• Molecular Mass: 353.3901032
• Monoisotopic Mass: 353.15395512
• SMILES: c1(nc2c([nH]1)cccc2)C1CN(C(=O)Cc2cc(c(cc2)O)F)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nc2c([nH]1)cccc2)Cc1ccc(c(c1)F)O
• InChI: InChI=1S/C20H20FN3O2/c21-15-10-13(7-8-18(15)25)11-19(26)24-9-3-4-14(12-24)20-22-16-5-1-2-6-17(16)23-20/h1-2,5-8,10,14,25H,3-4,9,11-12H2,(H,22,23)
• InChIKey: NTYJEELMKVBFAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-(3-fluoro-4-hydroxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-(3-fluoro-4-hydroxyphenyl)ethanone
• Synonyms: 4-{2-[3-(1H-benzimidazol-2-yl)-1-piperidinyl]-2-oxoethyl}-2-fluorophenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.407029
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7263594
• LogD (pH = 7.4): 2.8817768
• Log P: 2.9254727
• Molar Refractivity: 96.1719 cm^3
• Polarizability: 37.858704 Å^3
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.77
• LOG S: -3.56
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 3