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

• ChemBase ID: 562829
• Molecular Formular: C17H26FN3O3S
• Molecular Mass: 371.4700432
• Monoisotopic Mass: 371.16789093
• SMILES: C(=O)(N1CCN(CCS(=O)(=O)C)CC1)C(c1ccc(cc1)F)N(C)C
• Canonical SMILES: CN(C(C(=O)N1CCN(CC1)CCS(=O)(=O)C)c1ccc(cc1)F)C
• InChI: InChI=1S/C17H26FN3O3S/c1-19(2)16(14-4-6-15(18)7-5-14)17(22)21-10-8-20(9-11-21)12-13-25(3,23)24/h4-7,16H,8-13H2,1-3H3
• InChIKey: YUJQPBJSTZSFHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-2-(4-fluorophenyl)-1-[4-(2-methanesulfonylethyl)piperazin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(dimethylamino)-2-(4-fluorophenyl)-1-[4-(2-methanesulfonylethyl)piperazin-1-yl]ethanone
• Synonyms: (1-(4-fluorophenyl)-2-{4-[2-(methylsulfonyl)ethyl]-1-piperazinyl}-2-oxoethyl)dimethylamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.561678
• LogD (pH = 7.4): -0.095004156
• Log P: -0.08549426
• Molar Refractivity: 96.3801 cm^3
• Polarizability: 37.9895 Å^3
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.84
• LOG S: -2.63
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 6