1-(1-methyl-1H-pyrrol-2-yl)-2-[2-(pyridin-2-yl)piperidin-1-yl]ethane-1,2-dione

• ChemBase编号: 787628
• 分子式: C17H19N3O2
• 平均质量: 297.35166
• 单一同位素质量: 297.14772686
• SMILES: C(=O)(C(=O)N1C(c2ncccc2)CCCC1)c1n(ccc1)C
• Canonical SMILES: O=C(C(=O)c1cccn1C)N1CCCCC1c1ccccn1
• InChI: InChI=1S/C17H19N3O2/c1-19-11-6-9-15(19)16(21)17(22)20-12-5-3-8-14(20)13-7-2-4-10-18-13/h2,4,6-7,9-11,14H,3,5,8,12H2,1H3
• InChIKey: NNFYJSQAAPGZBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methyl-1H-pyrrol-2-yl)-2-[2-(pyridin-2-yl)piperidin-1-yl]ethane-1,2-dione
• IUPAC传统名: 1-(1-methylpyrrol-2-yl)-2-[2-(pyridin-2-yl)piperidin-1-yl]ethane-1,2-dione
• 别名: 1-(1-methyl-1H-pyrrol-2-yl)-2-oxo-2-(2-pyridin-2-ylpiperidin-1-yl)ethanone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9907917
• LogD (pH = 7.4): 2.0048707
• Log P: 2.0050533
• 摩尔折射率: 83.2251 cm^3
• 极化性: 31.915966 Å^3
• 极化表面积: 55.2 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: 3
• 质子供体: 0
• Log P: 0.07
• LOG S: -1.44
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 3