2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(6-methylpyridin-2-yl)methyl]acetamide

• ChemBase ID: 548066
• Molecular Formular: C22H28N4O3
• Molecular Mass: 396.48272
• Monoisotopic Mass: 396.21614078
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1nc(ccc1)C)Cc1cc(c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1C)CN1CCNC(=O)C1CC(=O)NCc1cccc(n1)C
• InChI: InChI=1S/C22H28N4O3/c1-15-11-17(7-8-20(15)29-3)14-26-10-9-23-22(28)19(26)12-21(27)24-13-18-6-4-5-16(2)25-18/h4-8,11,19H,9-10,12-14H2,1-3H3,(H,23,28)(H,24,27)
• InChIKey: QJAKIJXXDUOBPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(6-methylpyridin-2-yl)methyl]acetamide
• IUPAC Traditional name: 2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(6-methylpyridin-2-yl)methyl]acetamide
• Synonyms: 2-[1-(4-methoxy-3-methylbenzyl)-3-oxo-2-piperazinyl]-N-[(6-methyl-2-pyridinyl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.700501
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.15111676
• LogD (pH = 7.4): 1.024655
• Log P: 1.056913
• Molar Refractivity: 110.7128 cm^3
• Polarizability: 43.01636 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.24
• LOG S: -2.46
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 6