N-ethyl-2-{1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]acetamide

• ChemBase ID: 503008
• Molecular Formular: C19H24FN5O3
• Molecular Mass: 389.4239632
• Monoisotopic Mass: 389.18631787
• SMILES: n1c(noc1C)CN(C(=O)CC1N(Cc2ccc(F)cc2)CCNC1=O)CC
• Canonical SMILES: CCN(C(=O)CC1C(=O)NCCN1Cc1ccc(cc1)F)Cc1noc(n1)C
• InChI: InChI=1S/C19H24FN5O3/c1-3-24(12-17-22-13(2)28-23-17)18(26)10-16-19(27)21-8-9-25(16)11-14-4-6-15(20)7-5-14/h4-7,16H,3,8-12H2,1-2H3,(H,21,27)
• InChIKey: UNFZLHFWONFPDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-2-{1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]acetamide
• IUPAC Traditional name: N-ethyl-2-{1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]acetamide
• Synonyms: N-ethyl-2-[1-(4-fluorobenzyl)-3-oxo-2-piperazinyl]-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.937534
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5678699
• LogD (pH = 7.4): 0.9809447
• Log P: 0.9898593
• Molar Refractivity: 101.7252 cm^3
• Polarizability: 38.186844 Å^3
• Polar Surface Area: 91.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.48
• LOG S: -2.94
• Polar Surface Area: 91.57 Å^2
• Rotatable Bonds: 7