N-methyl-2-(1-methyl-3-oxopiperazin-2-yl)-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}acetamide

• ChemBase ID: 841756
• Molecular Formular: C18H23N5O2
• Molecular Mass: 341.40752
• Monoisotopic Mass: 341.185175
• SMILES: C(C1C(=O)NCCN1C)C(=O)N(Cc1cc(n2nccc2)ccc1)C
• Canonical SMILES: CN1CCNC(=O)C1CC(=O)N(Cc1cccc(c1)n1cccn1)C
• InChI: InChI=1S/C18H23N5O2/c1-21-10-8-19-18(25)16(21)12-17(24)22(2)13-14-5-3-6-15(11-14)23-9-4-7-20-23/h3-7,9,11,16H,8,10,12-13H2,1-2H3,(H,19,25)
• InChIKey: BMNPJHZCGDNJOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-(1-methyl-3-oxopiperazin-2-yl)-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}acetamide
• IUPAC Traditional name: N-methyl-2-(1-methyl-3-oxopiperazin-2-yl)-N-{[3-(pyrazol-1-yl)phenyl]methyl}acetamide
• Synonyms: N-methyl-2-(1-methyl-3-oxo-2-piperazinyl)-N-[3-(1H-pyrazol-1-yl)benzyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.202787
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8056474
• LogD (pH = 7.4): 0.23212959
• Log P: 0.29101476
• Molar Refractivity: 95.9418 cm^3
• Polarizability: 37.189983 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.72
• LOG S: -2.38
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 5