3-(piperidin-1-ylmethyl)-4-propyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 485359
• 分子式: C11H20N4O
• 平均质量: 224.3027
• 单一同位素质量: 224.16371128
• SMILES: n1(c(n[nH]c1=O)CN1CCCCC1)CCC
• Canonical SMILES: CCCn1c(CN2CCCCC2)n[nH]c1=O
• InChI: InChI=1S/C11H20N4O/c1-2-6-15-10(12-13-11(15)16)9-14-7-4-3-5-8-14/h2-9H2,1H3,(H,13,16)
• InChIKey: AUROOZKPQIQJTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(piperidin-1-ylmethyl)-4-propyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-(piperidin-1-ylmethyl)-4-propyl-2H-1,2,4-triazol-3-one
• 别名: 5-(piperidin-1-ylmethyl)-4-propyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 9.965226
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.11207197
• LogD (pH = 7.4): 1.1686667
• Log P: 1.2850126
• 摩尔折射率: 62.9059 cm^3
• 极化性: 24.141253 Å^3
• 极化表面积: 47.94 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: 3
• 质子供体: 1
• Log P: 1.87
• LOG S: -2.43
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 4