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

• ChemBase ID: 346894
• Molecular Formular: C22H31N5O2
• Molecular Mass: 397.51384
• Monoisotopic Mass: 397.24777526
• SMILES: C(C1C(=O)NCCN1CCC(C)C)C(=O)N(Cc1cc(n2nccc2)ccc1)C
• Canonical SMILES: CC(CCN1CCNC(=O)C1CC(=O)N(Cc1cccc(c1)n1cccn1)C)C
• InChI: InChI=1S/C22H31N5O2/c1-17(2)8-12-26-13-10-23-22(29)20(26)15-21(28)25(3)16-18-6-4-7-19(14-18)27-11-5-9-24-27/h4-7,9,11,14,17,20H,8,10,12-13,15-16H2,1-3H3,(H,23,29)
• InChIKey: WNIFXEIYCAIGQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.375633
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.07671763
• LogD (pH = 7.4): 1.5552412
• Log P: 1.9019328
• Molar Refractivity: 114.364 cm^3
• Polarizability: 44.55611 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.39
• LOG S: -2.82
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 7