N-(2,2-dimethyloxan-4-yl)-2-[4-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]acetamide

• ChemBase ID: 480254
• Molecular Formular: C27H36FN3O3
• Molecular Mass: 469.5914432
• Monoisotopic Mass: 469.27407025
• SMILES: c1(cc(c2ccc(cc2)F)ccc1OCC(=O)NC1CC(OCC1)(C)C)CN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)Cc1cc(ccc1OCC(=O)NC1CCOC(C1)(C)C)c1ccc(cc1)F
• InChI: InChI=1S/C27H36FN3O3/c1-27(2)17-24(10-15-34-27)29-26(32)19-33-25-9-6-21(20-4-7-23(28)8-5-20)16-22(25)18-31-13-11-30(3)12-14-31/h4-9,16,24H,10-15,17-19H2,1-3H3,(H,29,32)
• InChIKey: FFDMZOWCGNYLDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.105462
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.35043854
• LogD (pH = 7.4): 2.1243212
• Log P: 2.9470727
• Molar Refractivity: 132.8026 cm^3
• Polarizability: 52.709488 Å^3
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.87
• LOG S: -3.77
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 7