1-[(2-chloro-5-fluorophenyl)methyl]piperidine-2,6-dione

• ChemBase ID: 505735
• Molecular Formular: C12H11ClFNO2
• Molecular Mass: 255.6726432
• Monoisotopic Mass: 255.0462345
• SMILES: N1(Cc2c(ccc(c2)F)Cl)C(=O)CCCC1=O
• Canonical SMILES: O=C1CCCC(=O)N1Cc1cc(F)ccc1Cl
• InChI: InChI=1S/C12H11ClFNO2/c13-10-5-4-9(14)6-8(10)7-15-11(16)2-1-3-12(15)17/h4-6H,1-3,7H2
• InChIKey: JMWJZINTIAIFMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-chloro-5-fluorophenyl)methyl]piperidine-2,6-dione
• IUPAC Traditional name: 1-[(2-chloro-5-fluorophenyl)methyl]piperidine-2,6-dione
• Synonyms: 1-(2-chloro-5-fluorobenzyl)piperidine-2,6-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.145993
• LogD (pH = 7.4): 2.145993
• Log P: 2.145993
• Molar Refractivity: 61.4129 cm^3
• Polarizability: 23.571491 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.72
• LOG S: -3.39
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 2