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

• ChemBase编号: 670141
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: n1c(n(nc1C)CCN1C(=O)CCC(C1)(c1ccccc1)C)C
• Canonical SMILES: O=C1CCC(CN1CCn1nc(nc1C)C)(C)c1ccccc1
• InChI: InChI=1S/C18H24N4O/c1-14-19-15(2)22(20-14)12-11-21-13-18(3,10-9-17(21)23)16-7-5-4-6-8-16/h4-8H,9-13H2,1-3H3
• InChIKey: CETVTJFAALAQGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-5-methyl-5-phenylpiperidin-2-one
• IUPAC传统名: 1-[2-(dimethyl-1,2,4-triazol-1-yl)ethyl]-5-methyl-5-phenylpiperidin-2-one
• 别名: 1-[2-(3,5-dimethyl-1H-1,2,4-triazol-1-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): 2.2796621
• LogD (pH = 7.4): 2.280583
• Log P: 2.2805946
• 摩尔折射率: 101.9519 cm^3
• 极化性: 34.581676 Å^3
• 极化表面积: 51.02 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: 0
• Log P: 2.04
• LOG S: -4.05
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4