1-(2-chlorophenyl)-4-[2-(1H-indol-1-yl)acetyl]-5-methylpiperazin-2-one

• ChemBase编号: 703451
• 分子式: C21H20ClN3O2
• 平均质量: 381.8554
• 单一同位素质量: 381.12440458
• SMILES: N1(C(=O)CN(C(=O)Cn2ccc3c2cccc3)C(C1)C)c1c(Cl)cccc1
• Canonical SMILES: CC1CN(C(=O)CN1C(=O)Cn1ccc2c1cccc2)c1ccccc1Cl
• InChI: InChI=1S/C21H20ClN3O2/c1-15-12-25(19-9-5-3-7-17(19)22)21(27)14-24(15)20(26)13-23-11-10-16-6-2-4-8-18(16)23/h2-11,15H,12-14H2,1H3
• InChIKey: NOKHFDAECYMTDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chlorophenyl)-4-[2-(1H-indol-1-yl)acetyl]-5-methylpiperazin-2-one
• IUPAC传统名: 1-(2-chlorophenyl)-4-[2-(indol-1-yl)acetyl]-5-methylpiperazin-2-one
• 别名: 1-(2-chlorophenyl)-4-(1H-indol-1-ylacetyl)-5-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.257736
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0395226
• LogD (pH = 7.4): 3.0395226
• Log P: 3.0395226
• 摩尔折射率: 104.4738 cm^3
• 极化性: 41.56373 Å^3
• 极化表面积: 45.55 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: 0
• Log P: 4.04
• LOG S: -5.43
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 3