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

• ChemBase ID: 743336
• Molecular Formular: C20H24FN3O2
• Molecular Mass: 357.4218632
• Monoisotopic Mass: 357.18525524
• SMILES: C(=O)(N1CCN(c2ccc(cc2)O)CC1)C(c1cc(F)ccc1)N(C)C
• Canonical SMILES: CN(C(C(=O)N1CCN(CC1)c1ccc(cc1)O)c1cccc(c1)F)C
• InChI: InChI=1S/C20H24FN3O2/c1-22(2)19(15-4-3-5-16(21)14-15)20(26)24-12-10-23(11-13-24)17-6-8-18(25)9-7-17/h3-9,14,19,25H,10-13H2,1-2H3
• InChIKey: QILPTLLVJLEYHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-2-(3-fluorophenyl)-1-[4-(4-hydroxyphenyl)piperazin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(dimethylamino)-2-(3-fluorophenyl)-1-[4-(4-hydroxyphenyl)piperazin-1-yl]ethanone
• Synonyms: 4-{4-[(dimethylamino)(3-fluorophenyl)acetyl]-1-piperazinyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.298542
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3279216
• LogD (pH = 7.4): 2.6886368
• Log P: 2.8223681
• Molar Refractivity: 100.7921 cm^3
• Polarizability: 38.05764 Å^3
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.19
• LOG S: -3.68
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 4