1-(3-methylpyridin-2-yl)-4-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}piperazine

• ChemBase编号: 518357
• 分子式: C17H19N3O3S
• 平均质量: 345.41606
• 单一同位素质量: 345.11471248
• SMILES: c1(c2c(cs1)OCCO2)C(=O)N1CCN(c2ncccc2C)CC1
• Canonical SMILES: O=C(c1scc2c1OCCO2)N1CCN(CC1)c1ncccc1C
• InChI: InChI=1S/C17H19N3O3S/c1-12-3-2-4-18-16(12)19-5-7-20(8-6-19)17(21)15-14-13(11-24-15)22-9-10-23-14/h2-4,11H,5-10H2,1H3
• InChIKey: MZTNZSWBGZIMQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methylpyridin-2-yl)-4-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}piperazine
• IUPAC传统名: 1-(3-methylpyridin-2-yl)-4-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}piperazine
• 别名: 1-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylcarbonyl)-4-(3-methyl-2-pyridinyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1665497
• LogD (pH = 7.4): 2.2106314
• Log P: 2.3256984
• 摩尔折射率: 92.5235 cm^3
• 极化性: 34.429066 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.17
• LOG S: -3.57
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 2