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

• ChemBase ID: 847463
• Molecular Formular: C21H25N3O3
• Molecular Mass: 367.4415
• Monoisotopic Mass: 367.18959168
• SMILES: N1(C(=O)CN(C(C1)Cc1ccccc1)CC(=O)NC)c1cc(OC)ccc1
• Canonical SMILES: CNC(=O)CN1CC(=O)N(CC1Cc1ccccc1)c1cccc(c1)OC
• InChI: InChI=1S/C21H25N3O3/c1-22-20(25)14-23-15-21(26)24(17-9-6-10-19(12-17)27-2)13-18(23)11-16-7-4-3-5-8-16/h3-10,12,18H,11,13-15H2,1-2H3,(H,22,25)
• InChIKey: MRULZXBKYOUEIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.368609
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4712805
• LogD (pH = 7.4): 1.6029766
• Log P: 1.6049427
• Molar Refractivity: 103.8014 cm^3
• Polarizability: 40.37341 Å^3
• Polar Surface Area: 61.88 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: 3.21
• LOG S: -4.62
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 6