N-ethyl-N-(2-hydroxyethyl)-2-{3-oxo-1-[(2E)-3-phenylprop-2-en-1-yl]piperazin-2-yl}acetamide

• ChemBase编号: 827430
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: C(C1C(=O)NCCN1C/C=C/c1ccccc1)C(=O)N(CCO)CC
• Canonical SMILES: OCCN(C(=O)CC1N(CCNC1=O)C/C=C/c1ccccc1)CC
• InChI: InChI=1S/C19H27N3O3/c1-2-21(13-14-23)18(24)15-17-19(25)20-10-12-22(17)11-6-9-16-7-4-3-5-8-16/h3-9,17,23H,2,10-15H2,1H3,(H,20,25)/b9-6+
• InChIKey: KARVOEHILNNTRX-RMKNXTFCSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-(2-hydroxyethyl)-2-{3-oxo-1-[(2E)-3-phenylprop-2-en-1-yl]piperazin-2-yl}acetamide
• IUPAC传统名: N-ethyl-N-(2-hydroxyethyl)-2-{3-oxo-1-[(2E)-3-phenylprop-2-en-1-yl]piperazin-2-yl}acetamide
• 别名: N-ethyl-N-(2-hydroxyethyl)-2-{3-oxo-1-[(2E)-3-phenyl-2-propen-1-yl]-2-piperazinyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.280564
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.19530536
• LogD (pH = 7.4): 0.46173447
• Log P: 0.48181787
• 摩尔折射率: 98.9396 cm^3
• 极化性: 37.935555 Å^3
• 极化表面积: 72.88 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: 2
• Log P: 0.12
• LOG S: -3.13
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 8