4-benzyl-3-[1-(2,2-dimethylpropyl)piperidin-4-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 474286
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: n1(c(n[nH]c1=O)C1CCN(CC(C)(C)C)CC1)Cc1ccccc1
• Canonical SMILES: CC(CN1CCC(CC1)c1n[nH]c(=O)n1Cc1ccccc1)(C)C
• InChI: InChI=1S/C19H28N4O/c1-19(2,3)14-22-11-9-16(10-12-22)17-20-21-18(24)23(17)13-15-7-5-4-6-8-15/h4-8,16H,9-14H2,1-3H3,(H,21,24)
• InChIKey: SJRYKXPPGFEUEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.593729
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.11220873
• LogD (pH = 7.4): 1.3969787
• Log P: 3.234349
• 摩尔折射率: 96.5435 cm^3
• 极化性: 37.40803 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: 2.35
• LOG S: -3.6
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 5