2-{1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-3-oxopiperazin-2-yl}-N-methyl-N-[2-(oxan-4-yl)ethyl]acetamide

• ChemBase编号: 568169
• 分子式: C24H35N3O4
• 平均质量: 429.5524
• 单一同位素质量: 429.26275662
• SMILES: C(C1C(=O)NCCN1C/C=C/c1c(OC)cccc1)C(=O)N(CCC1CCOCC1)C
• Canonical SMILES: COc1ccccc1/C=C/CN1CCNC(=O)C1CC(=O)N(CCC1CCOCC1)C
• InChI: InChI=1S/C24H35N3O4/c1-26(14-9-19-10-16-31-17-11-19)23(28)18-21-24(29)25-12-15-27(21)13-5-7-20-6-3-4-8-22(20)30-2/h3-8,19,21H,9-18H2,1-2H3,(H,25,29)/b7-5+
• InChIKey: GVMVPWYQUNWIDA-FNORWQNLSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-3-oxopiperazin-2-yl}-N-methyl-N-[2-(oxan-4-yl)ethyl]acetamide
• IUPAC传统名: 2-{1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-3-oxopiperazin-2-yl}-N-methyl-N-[2-(oxan-4-yl)ethyl]acetamide
• 别名: 2-{1-[(2E)-3-(2-methoxyphenyl)-2-propen-1-yl]-3-oxo-2-piperazinyl}-N-methyl-N-[2-(tetrahydro-2H-pyran-4-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.023393
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.95089906
• LogD (pH = 7.4): 1.4343635
• Log P: 1.4458424
• 摩尔折射率: 122.3334 cm^3
• 极化性: 47.166832 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.7
• LOG S: -2.21
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 8