2-methyl-4-(2-methylphenyl)-1-(1H-pyrrole-2-carbonyl)piperazine

• ChemBase编号: 765798
• 分子式: C17H21N3O
• 平均质量: 283.36814
• 单一同位素质量: 283.16846231
• SMILES: N1(C(=O)c2[nH]ccc2)C(CN(c2c(C)cccc2)CC1)C
• Canonical SMILES: CC1CN(CCN1C(=O)c1[nH]ccc1)c1ccccc1C
• InChI: InChI=1S/C17H21N3O/c1-13-6-3-4-8-16(13)19-10-11-20(14(2)12-19)17(21)15-7-5-9-18-15/h3-9,14,18H,10-12H2,1-2H3
• InChIKey: PYRKEBITALZIME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(2-methylphenyl)-1-(1H-pyrrole-2-carbonyl)piperazine
• IUPAC传统名: 2-methyl-4-(2-methylphenyl)-1-(1H-pyrrole-2-carbonyl)piperazine
• 别名: 2-methyl-4-(2-methylphenyl)-1-(1H-pyrrol-2-ylcarbonyl)piperazine

理论计算性质

JChem

• Acid pKa: 13.751558
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9309072
• LogD (pH = 7.4): 2.9392521
• Log P: 2.9393597
• 摩尔折射率: 85.5747 cm^3
• 极化性: 31.851158 Å^3
• 极化表面积: 39.34 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: 1
• 质子供体: 1
• Log P: 0.75
• LOG S: -1.91
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 2