1-{4-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-4-oxobutyl}pyrrolidin-2-one

• ChemBase ID: 677994
• Molecular Formular: C20H25FN4O2
• Molecular Mass: 372.4365032
• Monoisotopic Mass: 372.19615428
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(C(=O)CCCN2C(=O)CCC2)CCCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCCN1C(=O)CCCN1CCCC1=O
• InChI: InChI=1S/C20H25FN4O2/c21-14-8-9-15-16(13-14)23-20(22-15)17-5-1-2-12-25(17)19(27)7-4-11-24-10-3-6-18(24)26/h8-9,13,17H,1-7,10-12H2,(H,22,23)
• InChIKey: DQJNDEIOKADLCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-4-oxobutyl}pyrrolidin-2-one
• IUPAC Traditional name: 1-{4-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-4-oxobutyl}pyrrolidin-2-one
• Synonyms: 1-{4-[2-(5-fluoro-1H-benzimidazol-2-yl)-1-piperidinyl]-4-oxobutyl}-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.467289
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4678286
• LogD (pH = 7.4): 1.5754452
• Log P: 1.5770557
• Molar Refractivity: 99.263 cm^3
• Polarizability: 39.207664 Å^3
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.7
• LOG S: -3.37
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 5