4-{[4-(4-methoxybenzoyl)piperazin-1-yl]methyl}-1-methyl-1H-pyrrole-2-carbonitrile

• ChemBase编号: 357879
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(cn(c(c1)C#N)C)CN1CCN(C(=O)c2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCN(CC1)Cc1cn(c(c1)C#N)C
• InChI: InChI=1S/C19H22N4O2/c1-21-13-15(11-17(21)12-20)14-22-7-9-23(10-8-22)19(24)16-3-5-18(25-2)6-4-16/h3-6,11,13H,7-10,14H2,1-2H3
• InChIKey: IDIUUJAQHFZMRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(4-methoxybenzoyl)piperazin-1-yl]methyl}-1-methyl-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 4-{[4-(4-methoxybenzoyl)piperazin-1-yl]methyl}-1-methylpyrrole-2-carbonitrile
• 别名: 4-{[4-(4-methoxybenzoyl)-1-piperazinyl]methyl}-1-methyl-1H-pyrrole-2-carbonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.94888014
• LogD (pH = 7.4): 1.7354604
• Log P: 1.7648171
• 摩尔折射率: 97.3103 cm^3
• 极化性: 36.57744 Å^3
• 极化表面积: 61.5 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: 0.96
• LOG S: -2.75
• 极化表面积: 61.5 Å^2
• 可自由旋转的化学键: 4