N-[2-(4-chlorophenyl)ethyl]-2-{1-[(3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase ID: 488427
• Molecular Formular: C22H26ClN3O3
• Molecular Mass: 415.91314
• Monoisotopic Mass: 415.16626939
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1ccc(Cl)cc1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CCNC(=O)C1CC(=O)NCCc1ccc(cc1)Cl
• InChI: InChI=1S/C22H26ClN3O3/c1-29-19-4-2-3-17(13-19)15-26-12-11-25-22(28)20(26)14-21(27)24-10-9-16-5-7-18(23)8-6-16/h2-8,13,20H,9-12,14-15H2,1H3,(H,24,27)(H,25,28)
• InChIKey: BUXRQFPNNMFVJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-chlorophenyl)ethyl]-2-{1-[(3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC Traditional name: N-[2-(4-chlorophenyl)ethyl]-2-{1-[(3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• Synonyms: N-[2-(4-chlorophenyl)ethyl]-2-[1-(3-methoxybenzyl)-3-oxo-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.932145
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6797649
• LogD (pH = 7.4): 2.4156525
• Log P: 2.4410279
• Molar Refractivity: 113.319 cm^3
• Polarizability: 44.095497 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.63
• LOG S: -2.72
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 7