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

• ChemBase ID: 410284
• Molecular Formular: C21H28FN5O2
• Molecular Mass: 401.4777232
• Monoisotopic Mass: 401.22270338
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1c(n[nH]c1)c1ccc(cc1)F)CC(C)(C)C
• Canonical SMILES: O=C(CC1N(CCNC1=O)CC(C)(C)C)NCc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C21H28FN5O2/c1-21(2,3)13-27-9-8-23-20(29)17(27)10-18(28)24-11-15-12-25-26-19(15)14-4-6-16(22)7-5-14/h4-7,12,17H,8-11,13H2,1-3H3,(H,23,29)(H,24,28)(H,25,26)
• InChIKey: QRCNKVWFRQJXBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.957039
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.34942394
• LogD (pH = 7.4): 1.8580745
• Log P: 2.0837858
• Molar Refractivity: 109.4937 cm^3
• Polarizability: 43.04821 Å^3
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 3.1
• LOG S: -1.61
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 7