ethyl 4-(1-methyl-5-phenyl-1H-pyrrole-2-carbonyl)piperazine-1-carboxylate

• ChemBase编号: 643807
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1(n(c(cc1)c1ccccc1)C)C(=O)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)c1ccc(n1C)c1ccccc1
• InChI: InChI=1S/C19H23N3O3/c1-3-25-19(24)22-13-11-21(12-14-22)18(23)17-10-9-16(20(17)2)15-7-5-4-6-8-15/h4-10H,3,11-14H2,1-2H3
• InChIKey: IDPDNQGKSOLFEM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.112139
• LogD (pH = 7.4): 2.112139
• Log P: 2.112139
• 摩尔折射率: 96.17 cm^3
• 极化性: 37.63149 Å^3
• 极化表面积: 54.78 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: 3
• 质子供体: 0
• Log P: 0.89
• LOG S: -2.45
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 4