2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl}-N-[3-(propan-2-yloxy)propyl]acetamide

• ChemBase ID: 557646
• Molecular Formular: C22H35N3O4
• Molecular Mass: 405.531
• Monoisotopic Mass: 405.26275662
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCOC(C)C)Cc1c(c(c(cc1)OC)C)C
• Canonical SMILES: COc1ccc(c(c1C)C)CN1CCNC(=O)C1CC(=O)NCCCOC(C)C
• InChI: InChI=1S/C22H35N3O4/c1-15(2)29-12-6-9-23-21(26)13-19-22(27)24-10-11-25(19)14-18-7-8-20(28-5)17(4)16(18)3/h7-8,15,19H,6,9-14H2,1-5H3,(H,23,26)(H,24,27)
• InChIKey: YYYDODBCADVLBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl}-N-[3-(propan-2-yloxy)propyl]acetamide
• IUPAC Traditional name: N-(3-isopropoxypropyl)-2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• Synonyms: N-(3-isopropoxypropyl)-2-[1-(4-methoxy-2,3-dimethylbenzyl)-3-oxo-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.980268
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.5517278
• LogD (pH = 7.4): 1.579712
• Log P: 1.6370589
• Molar Refractivity: 114.3053 cm^3
• Polarizability: 44.227604 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.11
• LOG S: -2.02
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 8