1-[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]-2-(1-methyl-1H-pyrrol-2-yl)ethane-1,2-dione

• ChemBase编号: 330008
• 分子式: C17H16ClN3O3
• 平均质量: 345.78024
• 单一同位素质量: 345.08801907
• SMILES: C(=O)(C(=O)N1CC(=O)N(c2cc(Cl)ccc2)CC1)c1n(ccc1)C
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1=O)C(=O)C(=O)c1cccn1C
• InChI: InChI=1S/C17H16ClN3O3/c1-19-7-3-6-14(19)16(23)17(24)20-8-9-21(15(22)11-20)13-5-2-4-12(18)10-13/h2-7,10H,8-9,11H2,1H3
• InChIKey: DIMNISPXJKTWOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]-2-(1-methyl-1H-pyrrol-2-yl)ethane-1,2-dione
• IUPAC传统名: 1-[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]-2-(1-methylpyrrol-2-yl)ethane-1,2-dione
• 别名: 1-(3-chlorophenyl)-4-[(1-methyl-1H-pyrrol-2-yl)(oxo)acetyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.284818
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5633293
• LogD (pH = 7.4): 1.5633292
• Log P: 1.5633293
• 摩尔折射率: 89.7179 cm^3
• 极化性: 34.099022 Å^3
• 极化表面积: 62.62 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: 3
• 质子供体: 0
• Log P: 0.44
• LOG S: -2.1
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 3