2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl}-N-[3-(pyridin-3-yloxy)propyl]acetamide

• ChemBase ID: 370633
• Molecular Formular: C24H32N4O4
• Molecular Mass: 440.53528
• Monoisotopic Mass: 440.24235552
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCOc1cnccc1)Cc1c(c(c(cc1)OC)C)C
• Canonical SMILES: COc1ccc(c(c1C)C)CN1CCNC(=O)C1CC(=O)NCCCOc1cccnc1
• InChI: InChI=1S/C24H32N4O4/c1-17-18(2)22(31-3)8-7-19(17)16-28-12-11-27-24(30)21(28)14-23(29)26-10-5-13-32-20-6-4-9-25-15-20/h4,6-9,15,21H,5,10-14,16H2,1-3H3,(H,26,29)(H,27,30)
• InChIKey: ATOSYBZIDPPARC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl}-N-[3-(pyridin-3-yloxy)propyl]acetamide
• IUPAC Traditional name: 2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl}-N-[3-(pyridin-3-yloxy)propyl]acetamide
• Synonyms: 2-[1-(4-methoxy-2,3-dimethylbenzyl)-3-oxo-2-piperazinyl]-N-[3-(3-pyridinyloxy)propyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.915053
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.18183951
• LogD (pH = 7.4): 1.2787075
• Log P: 1.3370286
• Molar Refractivity: 122.4897 cm^3
• Polarizability: 47.386463 Å^3
• Polar Surface Area: 92.79 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.28
• LOG S: -1.98
• Polar Surface Area: 92.79 Å^2
• Rotatable Bonds: 9