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

• ChemBase编号: 490037
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: n1(c(n[nH]c1=O)CC1CCN(C(=O)C2OCCOC2)CC1)c1ccccc1
• Canonical SMILES: O=C(C1OCCOC1)N1CCC(CC1)Cc1n[nH]c(=O)n1c1ccccc1
• InChI: InChI=1S/C19H24N4O4/c24-18(16-13-26-10-11-27-16)22-8-6-14(7-9-22)12-17-20-21-19(25)23(17)15-4-2-1-3-5-15/h1-5,14,16H,6-13H2,(H,21,25)
• InChIKey: KBTLEZPXTFOEOK-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-phenyl-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-phenyl-2H-1,2,4-triazol-3-one
• 别名: 5-{[1-(1,4-dioxan-2-ylcarbonyl)piperidin-4-yl]methyl}-4-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 9.640212
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.043203
• LogD (pH = 7.4): 1.0409291
• Log P: 1.0432321
• 摩尔折射率: 97.6857 cm^3
• 极化性: 37.79138 Å^3
• 极化表面积: 83.47 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: 1
• Log P: -0.03
• LOG S: -3.2
• 极化表面积: 89.45 Å^2
• 可自由旋转的化学键: 4