1-(4,4-difluoropiperidin-1-yl)-2-(dimethylamino)-2-(3-fluorophenyl)ethan-1-one

• ChemBase ID: 847525
• Molecular Formular: C15H19F3N2O
• Molecular Mass: 300.3193696
• Monoisotopic Mass: 300.1449479
• SMILES: C(=O)(N1CCC(CC1)(F)F)C(c1cc(F)ccc1)N(C)C
• Canonical SMILES: CN(C(C(=O)N1CCC(CC1)(F)F)c1cccc(c1)F)C
• InChI: InChI=1S/C15H19F3N2O/c1-19(2)13(11-4-3-5-12(16)10-11)14(21)20-8-6-15(17,18)7-9-20/h3-5,10,13H,6-9H2,1-2H3
• InChIKey: AJSKMNZBWCRPNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4,4-difluoropiperidin-1-yl)-2-(dimethylamino)-2-(3-fluorophenyl)ethan-1-one
• IUPAC Traditional name: 1-(4,4-difluoropiperidin-1-yl)-2-(dimethylamino)-2-(3-fluorophenyl)ethanone
• Synonyms: 2-(4,4-difluoro-1-piperidinyl)-1-(3-fluorophenyl)-N,N-dimethyl-2-oxoethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.99260217
• LogD (pH = 7.4): 2.3246224
• Log P: 2.4574177
• Molar Refractivity: 73.8652 cm^3
• Polarizability: 28.087492 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.26
• LOG S: -3.32
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3