5-[4-(2-chlorophenyl)piperazine-1-carbonyl]-1-methyl-1H-pyrrole-3-carbonitrile

• ChemBase编号: 315317
• 分子式: C17H17ClN4O
• 平均质量: 328.79608
• 单一同位素质量: 328.10908886
• SMILES: c1(n(cc(c1)C#N)C)C(=O)N1CCN(c2c(Cl)cccc2)CC1
• Canonical SMILES: N#Cc1cn(c(c1)C(=O)N1CCN(CC1)c1ccccc1Cl)C
• InChI: InChI=1S/C17H17ClN4O/c1-20-12-13(11-19)10-16(20)17(23)22-8-6-21(7-9-22)15-5-3-2-4-14(15)18/h2-5,10,12H,6-9H2,1H3
• InChIKey: QLMLLUJBROZJMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(2-chlorophenyl)piperazine-1-carbonyl]-1-methyl-1H-pyrrole-3-carbonitrile
• IUPAC传统名: 5-[4-(2-chlorophenyl)piperazine-1-carbonyl]-1-methylpyrrole-3-carbonitrile
• 别名: 5-{[4-(2-chlorophenyl)piperazin-1-yl]carbonyl}-1-methyl-1H-pyrrole-3-carbonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6931767
• LogD (pH = 7.4): 2.69318
• Log P: 2.69318
• 摩尔折射率: 91.5378 cm^3
• 极化性: 33.72685 Å^3
• 极化表面积: 52.27 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 0.83
• LOG S: -2.57
• 极化表面积: 52.27 Å^2
• 可自由旋转的化学键: 2