5-methyl-1-[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]-5-phenylpiperidin-2-one

• ChemBase编号: 662462
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: N1(C(=O)CCC(C1)(c1ccccc1)C)CCc1nnc([nH]1)C
• Canonical SMILES: O=C1CCC(CN1CCc1nnc([nH]1)C)(C)c1ccccc1
• InChI: InChI=1S/C17H22N4O/c1-13-18-15(20-19-13)9-11-21-12-17(2,10-8-16(21)22)14-6-4-3-5-7-14/h3-7H,8-12H2,1-2H3,(H,18,19,20)
• InChIKey: KIUWHGHKQIHMTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]-5-phenylpiperidin-2-one
• IUPAC传统名: 5-methyl-1-[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]-5-phenylpiperidin-2-one
• 别名: 5-methyl-1-[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]-5-phenylpiperidin-2-one

理论计算性质

JChem

• Acid pKa: 10.655986
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0432479
• LogD (pH = 7.4): 1.0439844
• Log P: 1.0442084
• 摩尔折射率: 86.971 cm^3
• 极化性: 32.83022 Å^3
• 极化表面积: 61.88 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: 1.92
• LOG S: -3.48
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4