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

• ChemBase编号: 497578
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: c1(n(cc(c1)C#N)C)C(=O)N1CCN(C(=O)COc2ccccc2)CC1
• Canonical SMILES: N#Cc1cn(c(c1)C(=O)N1CCN(CC1)C(=O)COc1ccccc1)C
• InChI: InChI=1S/C19H20N4O3/c1-21-13-15(12-20)11-17(21)19(25)23-9-7-22(8-10-23)18(24)14-26-16-5-3-2-4-6-16/h2-6,11,13H,7-10,14H2,1H3
• InChIKey: HNDUQAVBBYNTQH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.56279
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9418132
• LogD (pH = 7.4): 0.94181323
• Log P: 0.94181323
• 摩尔折射率: 96.4678 cm^3
• 极化性: 36.296898 Å^3
• 极化表面积: 78.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.68
• LOG S: -2.76
• 极化表面积: 78.57 Å^2
• 可自由旋转的化学键: 4