2-(3-{[2-(3-fluorophenyl)-3-oxopiperazin-1-yl]methyl}phenoxy)acetamide

• ChemBase ID: 775286
• Molecular Formular: C19H20FN3O3
• Molecular Mass: 357.3788032
• Monoisotopic Mass: 357.14886974
• SMILES: N1(C(C(=O)NCC1)c1cc(F)ccc1)Cc1cc(OCC(=O)N)ccc1
• Canonical SMILES: NC(=O)COc1cccc(c1)CN1CCNC(=O)C1c1cccc(c1)F
• InChI: InChI=1S/C19H20FN3O3/c20-15-5-2-4-14(10-15)18-19(25)22-7-8-23(18)11-13-3-1-6-16(9-13)26-12-17(21)24/h1-6,9-10,18H,7-8,11-12H2,(H2,21,24)(H,22,25)
• InChIKey: LSMNAPPINHLLFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-{[2-(3-fluorophenyl)-3-oxopiperazin-1-yl]methyl}phenoxy)acetamide
• IUPAC Traditional name: 2-(3-{[2-(3-fluorophenyl)-3-oxopiperazin-1-yl]methyl}phenoxy)acetamide
• Synonyms: 2-(3-{[2-(3-fluorophenyl)-3-oxopiperazin-1-yl]methyl}phenoxy)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.232412
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0367942
• LogD (pH = 7.4): 1.2272702
• Log P: 1.2303351
• Molar Refractivity: 94.3795 cm^3
• Polarizability: 36.384624 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.08
• LOG S: -3.18
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 6