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

• ChemBase ID: 745425
• Molecular Formular: C20H31N3O5
• Molecular Mass: 393.47724
• Monoisotopic Mass: 393.22637111
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC(CO)(C)C)Cc1cc(cc(c1)OC)OC
• Canonical SMILES: OCC(CNC(=O)CC1N(CCNC1=O)Cc1cc(OC)cc(c1)OC)(C)C
• InChI: InChI=1S/C20H31N3O5/c1-20(2,13-24)12-22-18(25)10-17-19(26)21-5-6-23(17)11-14-7-15(27-3)9-16(8-14)28-4/h7-9,17,24H,5-6,10-13H2,1-4H3,(H,21,26)(H,22,25)
• InChIKey: ZLRZCHPFKIUMIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): -0.0034704406
• Log P: 0.0077105225
• Molar Refractivity: 105.5268 cm^3
• Polarizability: 41.32849 Å^3
• Polar Surface Area: 100.13 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 13.943713
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.4793905

供应商提供(Chembridge)

• Log P: 1.65
• LOG S: -0.65
• Polar Surface Area: 100.13 Å^2
• Rotatable Bonds: 7
• H Acceptors: 6
• H Donor: 3