2-{1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[(3-methylpyridin-4-yl)methyl]acetamide

• ChemBase ID: 825553
• Molecular Formular: C23H30N4O4
• Molecular Mass: 426.5087
• Monoisotopic Mass: 426.22670546
• SMILES: C(C1N(Cc2cc(cc(c2)OC)OC)CCNC1=O)C(=O)N(Cc1c(cncc1)C)C
• Canonical SMILES: COc1cc(CN2CCNC(=O)C2CC(=O)N(Cc2ccncc2C)C)cc(c1)OC
• InChI: InChI=1S/C23H30N4O4/c1-16-13-24-6-5-18(16)15-26(2)22(28)12-21-23(29)25-7-8-27(21)14-17-9-19(30-3)11-20(10-17)31-4/h5-6,9-11,13,21H,7-8,12,14-15H2,1-4H3,(H,25,29)
• InChIKey: AGWDJQMPGZGLAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[(3-methylpyridin-4-yl)methyl]acetamide
• IUPAC Traditional name: 2-{1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[(3-methylpyridin-4-yl)methyl]acetamide
• Synonyms: 2-[1-(3,5-dimethoxybenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-[(3-methyl-4-pyridinyl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.8312025
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.097079165
• LogD (pH = 7.4): 0.8915301
• Log P: 0.9100758
• Molar Refractivity: 118.0034 cm^3
• Polarizability: 45.61759 Å^3
• Polar Surface Area: 84.0 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.97
• LOG S: -0.38
• Polar Surface Area: 84.0 Å^2
• Rotatable Bonds: 6