2-[4-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]-N-(3-methoxypropyl)acetamide

• ChemBase ID: 574574
• Molecular Formular: C24H32FN3O3
• Molecular Mass: 429.5275832
• Monoisotopic Mass: 429.24277012
• SMILES: c1(cc(c2ccc(cc2)F)ccc1OCC(=O)NCCCOC)CN1CCN(CC1)C
• Canonical SMILES: COCCCNC(=O)COc1ccc(cc1CN1CCN(CC1)C)c1ccc(cc1)F
• InChI: InChI=1S/C24H32FN3O3/c1-27-11-13-28(14-12-27)17-21-16-20(19-4-7-22(25)8-5-19)6-9-23(21)31-18-24(29)26-10-3-15-30-2/h4-9,16H,3,10-15,17-18H2,1-2H3,(H,26,29)
• InChIKey: AAAXXJKQGHIKJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]-N-(3-methoxypropyl)acetamide
• IUPAC Traditional name: 2-[4-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]-N-(3-methoxypropyl)acetamide
• Synonyms: 2-({4'-fluoro-3-[(4-methyl-1-piperazinyl)methyl]-4-biphenylyl}oxy)-N-(3-methoxypropyl)acetamide

CALCULATED PROPERTIES

JChem

• Log P: 2.3017192
• Molar Refractivity: 121.179 cm^3
• Polarizability: 47.91195 Å^3
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true
• Acid pKa: 15.191036
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.29491508
• LogD (pH = 7.4): 1.4789677

供应商提供(Chembridge)

• Log P: 3.62
• LOG S: -2.61
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 9
• H Acceptors: 5
• H Donor: 1