1-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)-4-(pyridin-3-yl)piperazine

• ChemBase编号: 743648
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: c1(c(n(c(c1)C)CC)C)C(=O)N1CCN(CC1)c1cnccc1
• Canonical SMILES: CCn1c(C)cc(c1C)C(=O)N1CCN(CC1)c1cccnc1
• InChI: InChI=1S/C18H24N4O/c1-4-22-14(2)12-17(15(22)3)18(23)21-10-8-20(9-11-21)16-6-5-7-19-13-16/h5-7,12-13H,4,8-11H2,1-3H3
• InChIKey: XUZFLWWBBZJRNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)-4-(pyridin-3-yl)piperazine
• IUPAC传统名: 1-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)-4-(pyridin-3-yl)piperazine
• 别名: 1-[(1-ethyl-2,5-dimethyl-1H-pyrrol-3-yl)carbonyl]-4-(3-pyridinyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.563521
• LogD (pH = 7.4): 1.8455793
• Log P: 1.8512964
• 摩尔折射率: 94.025 cm^3
• 极化性: 34.473537 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: 1.02
• LOG S: -2.35
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3