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

• ChemBase ID: 314311
• Molecular Formular: C21H31N3O4
• Molecular Mass: 389.48854
• Monoisotopic Mass: 389.23145649
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC1CCOCC1)Cc1cc(c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1C)CN1CCNC(=O)C1CC(=O)NCC1CCOCC1
• InChI: InChI=1S/C21H31N3O4/c1-15-11-17(3-4-19(15)27-2)14-24-8-7-22-21(26)18(24)12-20(25)23-13-16-5-9-28-10-6-16/h3-4,11,16,18H,5-10,12-14H2,1-2H3,(H,22,26)(H,23,25)
• InChIKey: GZJYUQIVPYGYEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-(oxan-4-ylmethyl)acetamide
• IUPAC Traditional name: 2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-(oxan-4-ylmethyl)acetamide
• Synonyms: 2-[1-(4-methoxy-3-methylbenzyl)-3-oxo-2-piperazinyl]-N-(tetrahydro-2H-pyran-4-ylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.042617
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.10887185
• LogD (pH = 7.4): 0.7254451
• Log P: 0.75905716
• Molar Refractivity: 107.4813 cm^3
• Polarizability: 41.741943 Å^3
• Polar Surface Area: 79.9 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: 1.57
• LOG S: -1.49
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 6