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

• ChemBase编号: 547088
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: n1(c(n[nH]c1=O)CN1CCCCC1)c1cc(c(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1C)n1c(n[nH]c1=O)CN1CCCCC1
• InChI: InChI=1S/C16H22N4O/c1-12-6-7-14(10-13(12)2)20-15(17-18-16(20)21)11-19-8-4-3-5-9-19/h6-7,10H,3-5,8-9,11H2,1-2H3,(H,18,21)
• InChIKey: CLMPWCFRDQKJMB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.089078
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7810452
• LogD (pH = 7.4): 2.9866416
• Log P: 3.0904834
• 摩尔折射率: 83.4933 cm^3
• 极化性: 31.710957 Å^3
• 极化表面积: 47.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.5
• LOG S: -4.28
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 3