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

• ChemBase编号: 323519
• 分子式: C25H28N4O2
• 平均质量: 416.51542
• 单一同位素质量: 416.22122616
• SMILES: C1(C(=O)NCCN1C/C=C/c1ccccc1)CC(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(CC1N(CCNC1=O)C/C=C/c1ccccc1)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C25H28N4O2/c30-24(26-13-12-20-18-28-22-11-5-4-10-21(20)22)17-23-25(31)27-14-16-29(23)15-6-9-19-7-2-1-3-8-19/h1-11,18,23,28H,12-17H2,(H,26,30)(H,27,31)/b9-6+
• InChIKey: JAAKDEFPUKZOLF-RMKNXTFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.27204
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.0095313
• LogD (pH = 7.4): 2.6822758
• Log P: 2.7033322
• 摩尔折射率: 123.4561 cm^3
• 极化性: 48.460125 Å^3
• 极化表面积: 77.23 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: 3
• 质子供体: 3
• Log P: 3.63
• LOG S: -3.7
• 极化表面积: 77.23 Å^2
• 可自由旋转的化学键: 8