1-(1-methyl-1H-pyrrole-2-carbonyl)-4-(3-methylpyridin-2-yl)piperazine

• ChemBase编号: 782328
• 分子式: C16H20N4O
• 平均质量: 284.3562
• 单一同位素质量: 284.16371128
• SMILES: C(=O)(c1n(ccc1)C)N1CCN(c2ncccc2C)CC1
• Canonical SMILES: Cc1cccnc1N1CCN(CC1)C(=O)c1cccn1C
• InChI: InChI=1S/C16H20N4O/c1-13-5-3-7-17-15(13)19-9-11-20(12-10-19)16(21)14-6-4-8-18(14)2/h3-8H,9-12H2,1-2H3
• InChIKey: TVXOGGXNGHBVGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methyl-1H-pyrrole-2-carbonyl)-4-(3-methylpyridin-2-yl)piperazine
• IUPAC传统名: 1-(3-methylpyridin-2-yl)-4-(1-methylpyrrole-2-carbonyl)piperazine
• 别名: 1-(3-methyl-2-pyridinyl)-4-[(1-methyl-1H-pyrrol-2-yl)carbonyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9640971
• LogD (pH = 7.4): 2.0081787
• Log P: 2.1232457
• 摩尔折射率: 84.2092 cm^3
• 极化性: 30.87196 Å^3
• 极化表面积: 41.37 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: -0.2
• LOG S: -2.41
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 2