N-(carbamoylmethyl)-2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase ID: 499618
• Molecular Formular: C17H24N4O4
• Molecular Mass: 348.39686
• Monoisotopic Mass: 348.17975527
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC(=O)N)Cc1cc(c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1C)CN1CCNC(=O)C1CC(=O)NCC(=O)N
• InChI: InChI=1S/C17H24N4O4/c1-11-7-12(3-4-14(11)25-2)10-21-6-5-19-17(24)13(21)8-16(23)20-9-15(18)22/h3-4,7,13H,5-6,8-10H2,1-2H3,(H2,18,22)(H,19,24)(H,20,23)
• InChIKey: LOABVJDHDOFRSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(carbamoylmethyl)-2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC Traditional name: N-(carbamoylmethyl)-2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• Synonyms: N~2~-{[1-(4-methoxy-3-methylbenzyl)-3-oxo-2-piperazinyl]acetyl}glycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.785674
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.8854764
• LogD (pH = 7.4): -1.0276009
• Log P: -0.991689
• Molar Refractivity: 92.0946 cm^3
• Polarizability: 35.656616 Å^3
• Polar Surface Area: 113.76 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: -1.13
• LOG S: -2.08
• Polar Surface Area: 113.76 Å^2
• Rotatable Bonds: 7