1-[(3-fluorophenyl)methyl]-4-(3-phenoxypropanoyl)piperazin-2-one

• ChemBase ID: 421912
• Molecular Formular: C20H21FN2O3
• Molecular Mass: 356.3907432
• Monoisotopic Mass: 356.15362076
• SMILES: N1(C(=O)CN(C(=O)CCOc2ccccc2)CC1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1=O)C(=O)CCOc1ccccc1
• InChI: InChI=1S/C20H21FN2O3/c21-17-6-4-5-16(13-17)14-22-10-11-23(15-20(22)25)19(24)9-12-26-18-7-2-1-3-8-18/h1-8,13H,9-12,14-15H2
• InChIKey: HURTYPJFRWBBIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-fluorophenyl)methyl]-4-(3-phenoxypropanoyl)piperazin-2-one
• IUPAC Traditional name: 1-[(3-fluorophenyl)methyl]-4-(3-phenoxypropanoyl)piperazin-2-one
• Synonyms: 1-(3-fluorobenzyl)-4-(3-phenoxypropanoyl)-2-piperazinone

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 0
• Log P: 2.39
• LOG S: -3.84

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 19.416895
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.985023
• LogD (pH = 7.4): 1.985023
• Log P: 1.985023
• Molar Refractivity: 95.481 cm^3
• Polarizability: 36.696526 Å^3
• Polar Surface Area: 49.85 Å^2