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

• ChemBase编号: 391862
• 分子式: C24H33N3O3
• 平均质量: 411.53712
• 单一同位素质量: 411.25219193
• SMILES: C1(C(=O)NCCN1C/C=C/c1c(OC)cccc1)CC(=O)NCCC1=CCCCC1
• Canonical SMILES: COc1ccccc1/C=C/CN1CCNC(=O)C1CC(=O)NCCC1=CCCCC1
• InChI: InChI=1S/C24H33N3O3/c1-30-22-12-6-5-10-20(22)11-7-16-27-17-15-26-24(29)21(27)18-23(28)25-14-13-19-8-3-2-4-9-19/h5-8,10-12,21H,2-4,9,13-18H2,1H3,(H,25,28)(H,26,29)/b11-7+
• InChIKey: PEPHTHDHRJEMAA-YRNVUSSQSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohex-1-en-1-yl)ethyl]-2-{1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-3-oxopiperazin-2-yl}acetamide
• IUPAC传统名: N-[2-(cyclohex-1-en-1-yl)ethyl]-2-{1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-3-oxopiperazin-2-yl}acetamide
• 别名: N-[2-(1-cyclohexen-1-yl)ethyl]-2-{1-[(2E)-3-(2-methoxyphenyl)-2-propen-1-yl]-3-oxo-2-piperazinyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.945124
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.052215
• LogD (pH = 7.4): 2.4990053
• Log P: 2.5090833
• 摩尔折射率: 120.7382 cm^3
• 极化性: 46.230568 Å^3
• 极化表面积: 70.67 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: 4
• 质子供体: 2
• Log P: 4.22
• LOG S: -3.42
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8