2-(2-{1-[(3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamido)-N-methylacetamide

• ChemBase ID: 323220
• Molecular Formular: C17H24N4O4
• Molecular Mass: 348.39686
• Monoisotopic Mass: 348.17975527
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC(=O)NC)Cc1cc(OC)ccc1
• Canonical SMILES: CNC(=O)CNC(=O)CC1C(=O)NCCN1Cc1cccc(c1)OC
• InChI: InChI=1S/C17H24N4O4/c1-18-16(23)10-20-15(22)9-14-17(24)19-6-7-21(14)11-12-4-3-5-13(8-12)25-2/h3-5,8,14H,6-7,9-11H2,1-2H3,(H,18,23)(H,19,24)(H,20,22)
• InChIKey: JAYOILUIRTXOAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{1-[(3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamido)-N-methylacetamide
• IUPAC Traditional name: 2-(2-{1-[(3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamido)-N-methylacetamide
• Synonyms: N~2~-{[1-(3-methoxybenzyl)-3-oxo-2-piperazinyl]acetyl}-N~1~-methylglycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.726674
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.0674596
• LogD (pH = 7.4): -1.3085601
• Log P: -1.2814343
• Molar Refractivity: 91.9501 cm^3
• Polarizability: 35.73019 Å^3
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.26
• LOG S: -1.97
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 7