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

• ChemBase ID: 554806
• Molecular Formular: C20H31N3O5
• Molecular Mass: 393.47724
• Monoisotopic Mass: 393.22637111
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC(CO)(C)C)Cc1c(c(OC)ccc1)OC
• Canonical SMILES: OCC(CNC(=O)CC1C(=O)NCCN1Cc1cccc(c1OC)OC)(C)C
• InChI: InChI=1S/C20H31N3O5/c1-20(2,13-24)12-22-17(25)10-15-19(26)21-8-9-23(15)11-14-6-5-7-16(27-3)18(14)28-4/h5-7,15,24H,8-13H2,1-4H3,(H,21,26)(H,22,25)
• InChIKey: VKLQPHCQKPNVOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.959146
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.40618935
• LogD (pH = 7.4): -9.2226977E-4
• Log P: 0.0077105225
• Molar Refractivity: 105.5268 cm^3
• Polarizability: 41.330166 Å^3
• Polar Surface Area: 100.13 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 1.29
• LOG S: -0.28
• Polar Surface Area: 100.13 Å^2
• Rotatable Bonds: 7