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

• ChemBase编号: 685658
• 分子式: C16H26N4O4
• 平均质量: 338.40204
• 单一同位素质量: 338.19540533
• SMILES: n1(c(=O)n(nc1CC1CCN(C(=O)C2OCCOC2)CC1)C)CC
• Canonical SMILES: CCn1c(CC2CCN(CC2)C(=O)C2COCCO2)nn(c1=O)C
• InChI: InChI=1S/C16H26N4O4/c1-3-20-14(17-18(2)16(20)22)10-12-4-6-19(7-5-12)15(21)13-11-23-8-9-24-13/h12-13H,3-11H2,1-2H3
• InChIKey: GRUYZVSWJYIJPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(1,4-dioxane-2-carbonyl)piperidin-4-yl]methyl}-4-ethyl-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-{[1-(1,4-dioxane-2-carbonyl)piperidin-4-yl]methyl}-4-ethyl-2-methyl-1,2,4-triazol-3-one
• 别名: 5-{[1-(1,4-dioxan-2-ylcarbonyl)piperidin-4-yl]methyl}-4-ethyl-2-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 16.10444
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.03424239
• LogD (pH = 7.4): -0.03424239
• Log P: -0.03424239
• 摩尔折射率: 87.5534 cm^3
• 极化性: 33.7792 Å^3
• 极化表面积: 74.68 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: 5
• 质子供体: 0
• Log P: -0.14
• LOG S: -2.86
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 4