1-(1-methyl-5-phenyl-1H-pyrrole-2-carbonyl)-4-(3-methylpyridin-2-yl)piperazine

• ChemBase编号: 387776
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: c1(n(c(cc1)c1ccccc1)C)C(=O)N1CCN(c2ncccc2C)CC1
• Canonical SMILES: Cc1cccnc1N1CCN(CC1)C(=O)c1ccc(n1C)c1ccccc1
• InChI: InChI=1S/C22H24N4O/c1-17-7-6-12-23-21(17)25-13-15-26(16-14-25)22(27)20-11-10-19(24(20)2)18-8-4-3-5-9-18/h3-12H,13-16H2,1-2H3
• InChIKey: CUWMFWPXIWUDEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methyl-5-phenyl-1H-pyrrole-2-carbonyl)-4-(3-methylpyridin-2-yl)piperazine
• IUPAC传统名: 1-(1-methyl-5-phenylpyrrole-2-carbonyl)-4-(3-methylpyridin-2-yl)piperazine
• 别名: 1-[(1-methyl-5-phenyl-1H-pyrrol-2-yl)carbonyl]-4-(3-methyl-2-pyridinyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5313237
• LogD (pH = 7.4): 3.5754054
• Log P: 3.6904724
• 摩尔折射率: 109.2229 cm^3
• 极化性: 41.835247 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.71
• LOG S: -3.29
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3