N-[(2,3-dimethoxyphenyl)methyl]-2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]acetamide

• ChemBase ID: 838507
• Molecular Formular: C19H29N3O4
• Molecular Mass: 363.45126
• Monoisotopic Mass: 363.21580642
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1c(c(OC)ccc1)OC)CC(C)C
• Canonical SMILES: COc1c(cccc1OC)CNC(=O)CC1N(CCNC1=O)CC(C)C
• InChI: InChI=1S/C19H29N3O4/c1-13(2)12-22-9-8-20-19(24)15(22)10-17(23)21-11-14-6-5-7-16(25-3)18(14)26-4/h5-7,13,15H,8-12H2,1-4H3,(H,20,24)(H,21,23)
• InChIKey: MVCGJZLFZFJEQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.763866
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.9915068
• LogD (pH = 7.4): 0.60570663
• Log P: 0.91048086
• Molar Refractivity: 99.354 cm^3
• Polarizability: 38.849846 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: 0.62
• LOG S: -2.38
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 8