3-[(1-benzylpiperidin-4-yl)methyl]-4-ethyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 405854
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: n1(c(n[nH]c1=O)CC1CCN(Cc2ccccc2)CC1)CC
• Canonical SMILES: CCn1c(n[nH]c1=O)CC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C17H24N4O/c1-2-21-16(18-19-17(21)22)12-14-8-10-20(11-9-14)13-15-6-4-3-5-7-15/h3-7,14H,2,8-13H2,1H3,(H,19,22)
• InChIKey: JATFANBKXWAZDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-benzylpiperidin-4-yl)methyl]-4-ethyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-[(1-benzylpiperidin-4-yl)methyl]-4-ethyl-2H-1,2,4-triazol-3-one
• 别名: 5-[(1-benzyl-4-piperidinyl)methyl]-4-ethyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.538869
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.87409896
• LogD (pH = 7.4): 0.6068398
• Log P: 2.249508
• 摩尔折射率: 87.7249 cm^3
• 极化性: 33.72265 Å^3
• 极化表面积: 47.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.05
• LOG S: -2.29
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 5