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

• ChemBase ID: 378004
• Molecular Formular: C23H30N4O4
• Molecular Mass: 426.5087
• Monoisotopic Mass: 426.22670546
• SMILES: C(C1N(Cc2c(cc(cc2)OC)OC)CCNC1=O)C(=O)N(Cc1c(cncc1)C)C
• Canonical SMILES: COc1cc(OC)ccc1CN1CCNC(=O)C1CC(=O)N(Cc1ccncc1C)C
• InChI: InChI=1S/C23H30N4O4/c1-16-13-24-8-7-17(16)14-26(2)22(28)12-20-23(29)25-9-10-27(20)15-18-5-6-19(30-3)11-21(18)31-4/h5-8,11,13,20H,9-10,12,14-15H2,1-4H3,(H,25,29)
• InChIKey: GUPDXBVHACHUOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.723341
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.18708633
• LogD (pH = 7.4): 0.89497024
• Log P: 0.9100758
• Molar Refractivity: 118.0034 cm^3
• Polarizability: 45.617767 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: -0.003
• Polar Surface Area: 84.0 Å^2
• Rotatable Bonds: 6