4-(4-ethyl-1H-pyrazol-5-yl)-1-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}piperidine

• ChemBase编号: 833473
• 分子式: C17H21N3O3S
• 平均质量: 347.43194
• 单一同位素质量: 347.13036255
• SMILES: c1(c2c(cs1)OCCO2)C(=O)N1CCC(c2c(cn[nH]2)CC)CC1
• Canonical SMILES: CCc1cn[nH]c1C1CCN(CC1)C(=O)c1scc2c1OCCO2
• InChI: InChI=1S/C17H21N3O3S/c1-2-11-9-18-19-14(11)12-3-5-20(6-4-12)17(21)16-15-13(10-24-16)22-7-8-23-15/h9-10,12H,2-8H2,1H3,(H,18,19)
• InChIKey: SOGHIGQFFLMISD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.280215
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.072525
• LogD (pH = 7.4): 2.072661
• Log P: 2.0726628
• 摩尔折射率: 92.8468 cm^3
• 极化性: 34.6827 Å^3
• 极化表面积: 67.45 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: 4
• 质子供体: 1
• Log P: 3.06
• LOG S: -4.35
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 3