N-(3-hydroxy-2,2-dimethylpropyl)-2-{1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 738924
• 分子式: C21H31N3O4
• 平均质量: 389.48854
• 单一同位素质量: 389.23145649
• SMILES: C1(C(=O)NCCN1C/C=C/c1c(OC)cccc1)CC(=O)NCC(CO)(C)C
• Canonical SMILES: OCC(CNC(=O)CC1N(CCNC1=O)C/C=C/c1ccccc1OC)(C)C
• InChI: InChI=1S/C21H31N3O4/c1-21(2,15-25)14-23-19(26)13-17-20(27)22-10-12-24(17)11-6-8-16-7-4-5-9-18(16)28-3/h4-9,17,25H,10-15H2,1-3H3,(H,22,27)(H,23,26)/b8-6+
• InChIKey: VUULHKRYPPWQCT-SOFGYWHQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.001042
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.31842932
• LogD (pH = 7.4): 0.76521987
• Log P: 0.77529746
• 摩尔折射率: 109.3822 cm^3
• 极化性: 42.30154 Å^3
• 极化表面积: 90.9 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: 3
• Log P: 2.27
• LOG S: -1.57
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 8