2-(dimethylamino)-2-(3-fluorophenyl)-1-[4-(pyridin-4-yl)piperazin-1-yl]ethan-1-one

• ChemBase ID: 865226
• Molecular Formular: C19H23FN4O
• Molecular Mass: 342.4105232
• Monoisotopic Mass: 342.1855896
• SMILES: C(=O)(N1CCN(c2ccncc2)CC1)C(c1cc(F)ccc1)N(C)C
• Canonical SMILES: Fc1cccc(c1)C(C(=O)N1CCN(CC1)c1ccncc1)N(C)C
• InChI: InChI=1S/C19H23FN4O/c1-22(2)18(15-4-3-5-16(20)14-15)19(25)24-12-10-23(11-13-24)17-6-8-21-9-7-17/h3-9,14,18H,10-13H2,1-2H3
• InChIKey: JFWKJJLIBOCWFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-2-(3-fluorophenyl)-1-[4-(pyridin-4-yl)piperazin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(dimethylamino)-2-(3-fluorophenyl)-1-[4-(pyridin-4-yl)piperazin-1-yl]ethanone
• Synonyms: 1-(3-fluorophenyl)-N,N-dimethyl-2-oxo-2-[4-(4-pyridinyl)-1-piperazinyl]ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.5394227
• LogD (pH = 7.4): 0.9408608
• Log P: 1.908261
• Molar Refractivity: 96.6543 cm^3
• Polarizability: 36.549347 Å^3
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.03
• LOG S: -3.43
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 4