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

• ChemBase编号: 735542
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: N1(C(=O)CCC(C1)(c1ccccc1)C)CCc1n(cnn1)CC
• Canonical SMILES: CCn1cnnc1CCN1CC(C)(CCC1=O)c1ccccc1
• InChI: InChI=1S/C18H24N4O/c1-3-21-14-19-20-16(21)10-12-22-13-18(2,11-9-17(22)23)15-7-5-4-6-8-15/h4-8,14H,3,9-13H2,1-2H3
• InChIKey: IKSTXFDOADBCBD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5014658
• LogD (pH = 7.4): 1.5016257
• Log P: 1.5016277
• 摩尔折射率: 92.1756 cm^3
• 极化性: 34.668137 Å^3
• 极化表面积: 51.02 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: 0
• Log P: 2.32
• LOG S: -4.0
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5