2-{1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(prop-2-en-1-yl)acetamide

• ChemBase ID: 523433
• Molecular Formular: C18H25N3O4
• Molecular Mass: 347.4088
• Monoisotopic Mass: 347.1845063
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC=C)Cc1cc(cc(c1)OC)OC
• Canonical SMILES: C=CCNC(=O)CC1C(=O)NCCN1Cc1cc(OC)cc(c1)OC
• InChI: InChI=1S/C18H25N3O4/c1-4-5-19-17(22)11-16-18(23)20-6-7-21(16)12-13-8-14(24-2)10-15(9-13)25-3/h4,8-10,16H,1,5-7,11-12H2,2-3H3,(H,19,22)(H,20,23)
• InChIKey: JRBKKTQDSFTTSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(prop-2-en-1-yl)acetamide
• IUPAC Traditional name: 2-{1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(prop-2-en-1-yl)acetamide
• Synonyms: N-allyl-2-[1-(3,5-dimethoxybenzyl)-3-oxo-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.924622
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.10874742
• LogD (pH = 7.4): 0.3855111
• Log P: 0.39742747
• Molar Refractivity: 94.7725 cm^3
• Polarizability: 36.766495 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: 1.68
• LOG S: -0.54
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 6