2-(dimethylamino)-2-(2-fluorophenyl)-1-(pyrrolidin-1-yl)ethan-1-one

• ChemBase ID: 318741
• Molecular Formular: C14H19FN2O
• Molecular Mass: 250.3118632
• Monoisotopic Mass: 250.14814146
• SMILES: C(=O)(C(c1c(F)cccc1)N(C)C)N1CCCC1
• Canonical SMILES: CN(C(c1ccccc1F)C(=O)N1CCCC1)C
• InChI: InChI=1S/C14H19FN2O/c1-16(2)13(11-7-3-4-8-12(11)15)14(18)17-9-5-6-10-17/h3-4,7-8,13H,5-6,9-10H2,1-2H3
• InChIKey: QNFAIEPMCJHCOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-2-(2-fluorophenyl)-1-(pyrrolidin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-(dimethylamino)-2-(2-fluorophenyl)-1-(pyrrolidin-1-yl)ethanone
• Synonyms: 1-(2-fluorophenyl)-N,N-dimethyl-2-oxo-2-(1-pyrrolidinyl)ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9211066
• LogD (pH = 7.4): 1.7594993
• Log P: 1.7934911
• Molar Refractivity: 69.8036 cm^3
• Polarizability: 26.717924 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: -2.96
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3