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

• ChemBase ID: 463931
• Molecular Formular: C16H22FN3O3
• Molecular Mass: 323.3625832
• Monoisotopic Mass: 323.1645198
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCOC)Cc1cc(F)ccc1
• Canonical SMILES: COCCNC(=O)CC1C(=O)NCCN1Cc1cccc(c1)F
• InChI: InChI=1S/C16H22FN3O3/c1-23-8-6-18-15(21)10-14-16(22)19-5-7-20(14)11-12-3-2-4-13(17)9-12/h2-4,9,14H,5-8,10-11H2,1H3,(H,18,21)(H,19,22)
• InChIKey: ADFPXUSMTHEEPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-(2-methoxyethyl)acetamide
• IUPAC Traditional name: 2-{1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-(2-methoxyethyl)acetamide
• Synonyms: 2-[1-(3-fluorobenzyl)-3-oxo-2-piperazinyl]-N-(2-methoxyethyl)acetamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 13.451845
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.43423775
• LogD (pH = 7.4): 0.06511282
• Log P: 0.077246614
• Molar Refractivity: 83.9433 cm^3
• Polarizability: 32.370266 Å^3
• Polar Surface Area: 70.67 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 2
• Log P: -0.48
• LOG S: -2.46
• Polar Surface Area: 70.67 Å^2