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

• ChemBase编号: 503750
• 分子式: C15H17N3O3S
• 平均质量: 319.37878
• 单一同位素质量: 319.09906242
• SMILES: c1(c2c(cs1)OCCO2)C(=O)N1CC(c2[nH]ncc2)CCC1
• Canonical SMILES: O=C(c1scc2c1OCCO2)N1CCCC(C1)c1ccn[nH]1
• InChI: InChI=1S/C15H17N3O3S/c19-15(14-13-12(9-22-14)20-6-7-21-13)18-5-1-2-10(8-18)11-3-4-16-17-11/h3-4,9-10H,1-2,5-8H2,(H,16,17)
• InChIKey: LVRAYONEISRNNP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.548873
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.15607
• LogD (pH = 7.4): 1.1562271
• Log P: 1.1562295
• 摩尔折射率: 83.1058 cm^3
• 极化性: 31.100096 Å^3
• 极化表面积: 67.45 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: 1
• Log P: 2.09
• LOG S: -3.31
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 2