N-methyl-2-(2-{1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamido)acetamide

• ChemBase ID: 741506
• Molecular Formular: C17H24N4O3
• Molecular Mass: 332.39746
• Monoisotopic Mass: 332.18484065
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC(=O)NC)Cc1c(C)cccc1
• Canonical SMILES: CNC(=O)CNC(=O)CC1C(=O)NCCN1Cc1ccccc1C
• InChI: InChI=1S/C17H24N4O3/c1-12-5-3-4-6-13(12)11-21-8-7-19-17(24)14(21)9-15(22)20-10-16(23)18-2/h3-6,14H,7-11H2,1-2H3,(H,18,23)(H,19,24)(H,20,22)
• InChIKey: KLZGYGSSQVPWRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-(2-{1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamido)acetamide
• IUPAC Traditional name: N-methyl-2-(2-{1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamido)acetamide
• Synonyms: N~1~-methyl-N~2~-{[1-(2-methylbenzyl)-3-oxo-2-piperazinyl]acetyl}glycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.105077
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.0066504
• LogD (pH = 7.4): -0.72537464
• Log P: -0.61034167
• Molar Refractivity: 90.5281 cm^3
• Polarizability: 34.95155 Å^3
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.72
• LOG S: -2.32
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 6