N-[(3-chlorophenyl)methyl]-2-{1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase ID: 322537
• Molecular Formular: C22H26ClN3O4
• Molecular Mass: 431.91254
• Monoisotopic Mass: 431.16118401
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1cc(Cl)ccc1)Cc1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(CN2CCNC(=O)C2CC(=O)NCc2cccc(c2)Cl)cc(c1)OC
• InChI: InChI=1S/C22H26ClN3O4/c1-29-18-9-16(10-19(11-18)30-2)14-26-7-6-24-22(28)20(26)12-21(27)25-13-15-4-3-5-17(23)8-15/h3-5,8-11,20H,6-7,12-14H2,1-2H3,(H,24,28)(H,25,27)
• InChIKey: HZWXOJFHVUSYRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-chlorophenyl)methyl]-2-{1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC Traditional name: N-[(3-chlorophenyl)methyl]-2-{1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• Synonyms: N-(3-chlorobenzyl)-2-[1-(3,5-dimethoxybenzyl)-3-oxo-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.253297
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5032488
• LogD (pH = 7.4): 1.9833395
• Log P: 1.9946954
• Molar Refractivity: 115.0272 cm^3
• Polarizability: 44.789032 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.54
• LOG S: -2.36
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 6