1-[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-(3-fluorophenyl)ethan-1-one

• ChemBase ID: 663201
• Molecular Formular: C20H20FN3O
• Molecular Mass: 337.3907032
• Monoisotopic Mass: 337.1590405
• SMILES: c1(nc2c([nH]1)cccc2)C1CN(C(=O)Cc2cc(F)ccc2)CCC1
• Canonical SMILES: Fc1cccc(c1)CC(=O)N1CCCC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H20FN3O/c21-16-7-3-5-14(11-16)12-19(25)24-10-4-6-15(13-24)20-22-17-8-1-2-9-18(17)23-20/h1-3,5,7-9,11,15H,4,6,10,12-13H2,(H,22,23)
• InChIKey: TWLPHMWIFWZNRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-(3-fluorophenyl)ethan-1-one
• IUPAC Traditional name: 1-[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-(3-fluorophenyl)ethanone
• Synonyms: 2-{1-[(3-fluorophenyl)acetyl]-3-piperidinyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.7275305
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0304585
• LogD (pH = 7.4): 3.2257912
• Log P: 3.229038
• Molar Refractivity: 94.191 cm^3
• Polarizability: 37.2539 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.33
• LOG S: -4.5
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 3