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

• ChemBase ID: 580474
• Molecular Formular: C18H25N3O3
• Molecular Mass: 331.4094
• Monoisotopic Mass: 331.18959168
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC=C)Cc1cc(c(cc1)OC)C
• Canonical SMILES: C=CCNC(=O)CC1C(=O)NCCN1Cc1ccc(c(c1)C)OC
• InChI: InChI=1S/C18H25N3O3/c1-4-7-19-17(22)11-15-18(23)20-8-9-21(15)12-14-5-6-16(24-3)13(2)10-14/h4-6,10,15H,1,7-9,11-12H2,2-3H3,(H,19,22)(H,20,23)
• InChIKey: IWLGRIXVUATXJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-(prop-2-en-1-yl)acetamide
• IUPAC Traditional name: 2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-(prop-2-en-1-yl)acetamide
• Synonyms: N-allyl-2-[1-(4-methoxy-3-methylbenzyl)-3-oxo-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.048343
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.17473233
• LogD (pH = 7.4): 1.0326133
• Log P: 1.0685202
• Molar Refractivity: 93.3505 cm^3
• Polarizability: 35.99992 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.09
• LOG S: -1.1
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6