N-(1H-indol-4-ylmethyl)-2-{1-[(2-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 700813
• 分子式: C23H26N4O3
• 平均质量: 406.47754
• 单一同位素质量: 406.20049071
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1c2c([nH]cc2)ccc1)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1CCNC(=O)C1CC(=O)NCc1cccc2c1cc[nH]2
• InChI: InChI=1S/C23H26N4O3/c1-30-21-8-3-2-5-17(21)15-27-12-11-25-23(29)20(27)13-22(28)26-14-16-6-4-7-19-18(16)9-10-24-19/h2-10,20,24H,11-15H2,1H3,(H,25,29)(H,26,28)
• InChIKey: UQHVCEHGFOSTLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-indol-4-ylmethyl)-2-{1-[(2-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC传统名: N-(1H-indol-4-ylmethyl)-2-{1-[(2-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: N-(1H-indol-4-ylmethyl)-2-[1-(2-methoxybenzyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.056769
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.9968321
• LogD (pH = 7.4): 1.6284945
• Log P: 1.647084
• 摩尔折射率: 114.8457 cm^3
• 极化性: 45.585712 Å^3
• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.73
• LOG S: -1.67
• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 6