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

• ChemBase ID: 520237
• Molecular Formular: C16H22FN3O2S
• Molecular Mass: 339.4281832
• Monoisotopic Mass: 339.14167618
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCSC)Cc1cc(F)ccc1
• Canonical SMILES: CSCCNC(=O)CC1C(=O)NCCN1Cc1cccc(c1)F
• InChI: InChI=1S/C16H22FN3O2S/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: OWOXMBHGPKSTPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.520034
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.4051071
• LogD (pH = 7.4): 0.90445906
• Log P: 0.9165912
• Molar Refractivity: 90.0257 cm^3
• Polarizability: 34.7077 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.1
• LOG S: -1.62
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6