3-(1-methylpiperidin-2-yl)-4-(2-phenylethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 764039
• 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)C1N(C)CCCC1)CCc1ccccc1
• Canonical SMILES: CN1CCCCC1c1n[nH]c(=O)n1CCc1ccccc1
• InChI: InChI=1S/C16H22N4O/c1-19-11-6-5-9-14(19)15-17-18-16(21)20(15)12-10-13-7-3-2-4-8-13/h2-4,7-8,14H,5-6,9-12H2,1H3,(H,18,21)
• InChIKey: LTXHEXPLQSHYEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methylpiperidin-2-yl)-4-(2-phenylethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-(1-methylpiperidin-2-yl)-4-(2-phenylethyl)-2H-1,2,4-triazol-3-one
• 别名: 5-(1-methylpiperidin-2-yl)-4-(2-phenylethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 9.573229
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1858634
• LogD (pH = 7.4): 2.5005512
• Log P: 2.6307728
• 摩尔折射率: 82.7462 cm^3
• 极化性: 31.882555 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: 2.68
• LOG S: -3.57
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 4