1-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}-2-(thiophen-2-yl)ethane-1,2-dione

• ChemBase编号: 756692
• 分子式: C17H19N3O2S
• 平均质量: 329.41666
• 单一同位素质量: 329.11979786
• SMILES: C(=O)(C(=O)N1CCN(Cc2ncccc2C)CC1)c1sccc1
• Canonical SMILES: O=C(C(=O)N1CCN(CC1)Cc1ncccc1C)c1cccs1
• InChI: InChI=1S/C17H19N3O2S/c1-13-4-2-6-18-14(13)12-19-7-9-20(10-8-19)17(22)16(21)15-5-3-11-23-15/h2-6,11H,7-10,12H2,1H3
• InChIKey: HTUBHIOCHCWWNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}-2-(thiophen-2-yl)ethane-1,2-dione
• IUPAC传统名: 1-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}-2-(thiophen-2-yl)ethane-1,2-dione
• 别名: 2-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}-2-oxo-1-(2-thienyl)ethanone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.836859
• LogD (pH = 7.4): 1.9902291
• Log P: 1.992592
• 摩尔折射率: 89.786 cm^3
• 极化性: 34.417156 Å^3
• 极化表面积: 53.51 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: 4
• 质子供体: 0
• Log P: 0.37
• LOG S: -0.62
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4