N-[(2,4-difluorophenyl)methyl]-2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]acetamide

• ChemBase ID: 546804
• Molecular Formular: C16H21F2N3O2
• Molecular Mass: 325.3536464
• Monoisotopic Mass: 325.16018337
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1c(cc(cc1)F)F)C(C)C
• Canonical SMILES: O=C(CC1C(=O)NCCN1C(C)C)NCc1ccc(cc1F)F
• InChI: InChI=1S/C16H21F2N3O2/c1-10(2)21-6-5-19-16(23)14(21)8-15(22)20-9-11-3-4-12(17)7-13(11)18/h3-4,7,10,14H,5-6,8-9H2,1-2H3,(H,19,23)(H,20,22)
• InChIKey: FBXUNDMUXUGEMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,4-difluorophenyl)methyl]-2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]acetamide
• IUPAC Traditional name: N-[(2,4-difluorophenyl)methyl]-2-(1-isopropyl-3-oxopiperazin-2-yl)acetamide
• Synonyms: N-(2,4-difluorobenzyl)-2-(1-isopropyl-3-oxo-2-piperazinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.9929085
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.53072715
• LogD (pH = 7.4): 0.87522185
• Log P: 1.040307
• Molar Refractivity: 82.2836 cm^3
• Polarizability: 31.381765 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.29
• LOG S: -1.36
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 4