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

• ChemBase编号: 660845
• 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)C1CN(CCC1)C)CCc1ccccc1
• Canonical SMILES: CN1CCCC(C1)c1n[nH]c(=O)n1CCc1ccccc1
• InChI: InChI=1S/C16H22N4O/c1-19-10-5-8-14(12-19)15-17-18-16(21)20(15)11-9-13-6-3-2-4-7-13/h2-4,6-7,14H,5,8-12H2,1H3,(H,18,21)
• InChIKey: XJYLUROHRDARMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.187001
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.22508267
• LogD (pH = 7.4): 1.9003876
• Log P: 2.3194852
• 摩尔折射率: 83.0022 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: 2.45
• LOG S: -3.38
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 4