4-[2-(1H-indol-3-yl)acetyl]-1-(2-methylphenyl)piperazin-2-one

• ChemBase编号: 448733
• 分子式: C21H21N3O2
• 平均质量: 347.41034
• 单一同位素质量: 347.16337693
• SMILES: N1(C(=O)CN(C(=O)Cc2c[nH]c3c2cccc3)CC1)c1c(C)cccc1
• Canonical SMILES: O=C(N1CCN(C(=O)C1)c1ccccc1C)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H21N3O2/c1-15-6-2-5-9-19(15)24-11-10-23(14-21(24)26)20(25)12-16-13-22-18-8-4-3-7-17(16)18/h2-9,13,22H,10-12,14H2,1H3
• InChIKey: QGVUFKXPARHFSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(1H-indol-3-yl)acetyl]-1-(2-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-[2-(1H-indol-3-yl)acetyl]-1-(2-methylphenyl)piperazin-2-one
• 别名: 4-(1H-indol-3-ylacetyl)-1-(2-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.230865
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4684134
• LogD (pH = 7.4): 2.4684134
• Log P: 2.4684134
• 摩尔折射率: 100.6177 cm^3
• 极化性: 39.625484 Å^3
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.6
• LOG S: -3.95
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 3