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

• ChemBase ID: 400287
• Molecular Formular: C19H25FN6O2
• Molecular Mass: 388.4392032
• Monoisotopic Mass: 388.20230229
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1n(cnn1)CC)Cc1ccc(F)cc1
• Canonical SMILES: CCn1cnnc1CCNC(=O)CC1C(=O)NCCN1Cc1ccc(cc1)F
• InChI: InChI=1S/C19H25FN6O2/c1-2-25-13-23-24-17(25)7-8-21-18(27)11-16-19(28)22-9-10-26(16)12-14-3-5-15(20)6-4-14/h3-6,13,16H,2,7-12H2,1H3,(H,21,27)(H,22,28)
• InChIKey: ZWNPADKMBSVSAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.120957
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.86415434
• LogD (pH = 7.4): -0.35223272
• Log P: -0.33956325
• Molar Refractivity: 104.3551 cm^3
• Polarizability: 38.97333 Å^3
• Polar Surface Area: 92.15 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.62
• LOG S: -2.81
• Polar Surface Area: 92.15 Å^2
• Rotatable Bonds: 8