N-methyl-2-{1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-3-oxopiperazin-2-yl}acetamide

• ChemBase ID: 351699
• Molecular Formular: C17H23N3O2
• Molecular Mass: 301.38342
• Monoisotopic Mass: 301.17902699
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC)C/C(=C/c1ccccc1)/C
• Canonical SMILES: CNC(=O)CC1N(CCNC1=O)C/C(=C/c1ccccc1)/C
• InChI: InChI=1S/C17H23N3O2/c1-13(10-14-6-4-3-5-7-14)12-20-9-8-19-17(22)15(20)11-16(21)18-2/h3-7,10,15H,8-9,11-12H2,1-2H3,(H,18,21)(H,19,22)/b13-10+
• InChIKey: OSSOAPJONOSRPD-JLHYYAGUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-{1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-3-oxopiperazin-2-yl}acetamide
• IUPAC Traditional name: N-methyl-2-{1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-3-oxopiperazin-2-yl}acetamide
• Synonyms: N-methyl-2-{1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-3-oxopiperazin-2-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.323907
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.18832777
• LogD (pH = 7.4): 0.7853618
• Log P: 0.83479714
• Molar Refractivity: 87.284 cm^3
• Polarizability: 33.630753 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.94
• LOG S: -3.05
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5