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

• ChemBase编号: 715177
• 分子式: C16H30N4O
• 平均质量: 294.4356
• 单一同位素质量: 294.2419616
• SMILES: n1(c(n[nH]c1=O)CC1CCN(CCC(C)(C)C)CC1)CC
• Canonical SMILES: CCn1c(n[nH]c1=O)CC1CCN(CC1)CCC(C)(C)C
• InChI: InChI=1S/C16H30N4O/c1-5-20-14(17-18-15(20)21)12-13-6-9-19(10-7-13)11-8-16(2,3)4/h13H,5-12H2,1-4H3,(H,18,21)
• InChIKey: KPDIASALQNHSSE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.697393
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.86914146
• LogD (pH = 7.4): -0.13261686
• Log P: 2.078719
• 摩尔折射率: 86.0096 cm^3
• 极化性: 33.33815 Å^3
• 极化表面积: 47.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.47
• LOG S: -4.31
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 6