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

• ChemBase编号: 761694
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: C(C1C(=O)NCCN1C/C=C/c1c(OC)cccc1)C(=O)N(CC(C)C)C
• Canonical SMILES: COc1ccccc1/C=C/CN1CCNC(=O)C1CC(=O)N(CC(C)C)C
• InChI: InChI=1S/C21H31N3O3/c1-16(2)15-23(3)20(25)14-18-21(26)22-11-13-24(18)12-7-9-17-8-5-6-10-19(17)27-4/h5-10,16,18H,11-15H2,1-4H3,(H,22,26)/b9-7+
• InChIKey: GRKJCVRIDJCXDP-VQHVLOKHSA-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-methylpropyl)acetamide
• IUPAC传统名: 2-{1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-3-oxopiperazin-2-yl}-N-methyl-N-(2-methylpropyl)acetamide
• 别名: N-isobutyl-2-{1-[(2E)-3-(2-methoxyphenyl)-2-propen-1-yl]-3-oxo-2-piperazinyl}-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 14.139968
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4068006
• LogD (pH = 7.4): 1.8902653
• Log P: 1.9017439
• 摩尔折射率: 108.1061 cm^3
• 极化性: 41.674835 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.32
• LOG S: -3.05
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8