4-ethyl-3-(1-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 788085
• 分子式: C16H20N4O4S
• 平均质量: 364.4194
• 单一同位素质量: 364.12052614
• SMILES: c1(c2c(cs1)OCCO2)C(=O)N1CCC(c2n(c(=O)[nH]n2)CC)CC1
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)C(=O)c1scc2c1OCCO2
• InChI: InChI=1S/C16H20N4O4S/c1-2-20-14(17-18-16(20)22)10-3-5-19(6-4-10)15(21)13-12-11(9-25-13)23-7-8-24-12/h9-10H,2-8H2,1H3,(H,18,22)
• InChIKey: NNKBWSZMZQWBJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.509678
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0143301
• LogD (pH = 7.4): 1.0140222
• Log P: 1.0143341
• 摩尔折射率: 91.3262 cm^3
• 极化性: 34.491074 Å^3
• 极化表面积: 83.47 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: 5
• 质子供体: 1
• Log P: 0.45
• LOG S: -2.24
• 极化表面积: 89.45 Å^2
• 可自由旋转的化学键: 3