1-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-phenylethane-1,2-dione

• ChemBase ID: 345833
• Molecular Formular: C20H18FN3O2
• Molecular Mass: 351.3742232
• Monoisotopic Mass: 351.13830505
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(C(=O)C(=O)c2ccccc2)CCCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCCN1C(=O)C(=O)c1ccccc1
• InChI: InChI=1S/C20H18FN3O2/c21-14-9-10-15-16(12-14)23-19(22-15)17-8-4-5-11-24(17)20(26)18(25)13-6-2-1-3-7-13/h1-3,6-7,9-10,12,17H,4-5,8,11H2,(H,22,23)
• InChIKey: YCWGPYQYOWVRPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-phenylethane-1,2-dione
• IUPAC Traditional name: 1-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-phenylethane-1,2-dione
• Synonyms: 2-[2-(5-fluoro-1H-benzimidazol-2-yl)-1-piperidinyl]-2-oxo-1-phenylethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.46697
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3106585
• LogD (pH = 7.4): 3.4182098
• Log P: 3.419819
• Molar Refractivity: 94.8251 cm^3
• Polarizability: 37.30448 Å^3
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.15
• LOG S: -4.89
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 3