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

• ChemBase编号: 637106
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: n1(c(n[nH]c1=O)CC1CCN(CC(C)C)CC1)c1ccccc1
• Canonical SMILES: CC(CN1CCC(CC1)Cc1n[nH]c(=O)n1c1ccccc1)C
• InChI: InChI=1S/C18H26N4O/c1-14(2)13-21-10-8-15(9-11-21)12-17-19-20-18(23)22(17)16-6-4-3-5-7-16/h3-7,14-15H,8-13H2,1-2H3,(H,20,23)
• InChIKey: UWKRMTUVTAHSLH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.493241
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.21922705
• LogD (pH = 7.4): 0.68326813
• Log P: 2.4991727
• 摩尔折射率: 91.8855 cm^3
• 极化性: 35.55056 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: 2.25
• LOG S: -3.42
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 5