2-[2-benzyl-4-(3-methoxyphenyl)-5-oxopiperazin-1-yl]acetamide

• ChemBase ID: 390733
• Molecular Formular: C20H23N3O3
• Molecular Mass: 353.41492
• Monoisotopic Mass: 353.17394161
• SMILES: N1(C(=O)CN(C(C1)Cc1ccccc1)CC(=O)N)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)N1CC(Cc2ccccc2)N(CC1=O)CC(=O)N
• InChI: InChI=1S/C20H23N3O3/c1-26-18-9-5-8-16(11-18)23-12-17(10-15-6-3-2-4-7-15)22(13-19(21)24)14-20(23)25/h2-9,11,17H,10,12-14H2,1H3,(H2,21,24)
• InChIKey: XPSWSZISCAVIPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-benzyl-4-(3-methoxyphenyl)-5-oxopiperazin-1-yl]acetamide
• IUPAC Traditional name: 2-[2-benzyl-4-(3-methoxyphenyl)-5-oxopiperazin-1-yl]acetamide
• Synonyms: 2-[2-benzyl-4-(3-methoxyphenyl)-5-oxo-1-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.756752
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2930636
• LogD (pH = 7.4): 1.3800371
• Log P: 1.3812666
• Molar Refractivity: 98.9047 cm^3
• Polarizability: 38.532284 Å^3
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.51
• LOG S: -3.92
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 6