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

• ChemBase编号: 780766
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: N1(CC(CCC1=O)(c1ccccc1)c1ccccc1)CCc1nnc([nH]1)C
• Canonical SMILES: O=C1CCC(CN1CCc1nnc([nH]1)C)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H24N4O/c1-17-23-20(25-24-17)13-15-26-16-22(14-12-21(26)27,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11H,12-16H2,1H3,(H,23,24,25)
• InChIKey: XICODDLZRPQIMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]-5,5-diphenylpiperidin-2-one
• IUPAC传统名: 1-[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]-5,5-diphenylpiperidin-2-one
• 别名: 1-[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]-5,5-diphenylpiperidin-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): 2.177052
• LogD (pH = 7.4): 2.1777885
• Log P: 2.1780124
• 摩尔折射率: 117.5604 cm^3
• 极化性: 40.585503 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.89
• LOG S: -4.53
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5