1-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-phenylethane-1,2-dione

• ChemBase编号: 734112
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: C(=O)(N1CCC(c2c(cn[nH]2)CC)CC1)C(=O)c1ccccc1
• Canonical SMILES: CCc1cn[nH]c1C1CCN(CC1)C(=O)C(=O)c1ccccc1
• InChI: InChI=1S/C18H21N3O2/c1-2-13-12-19-20-16(13)14-8-10-21(11-9-14)18(23)17(22)15-6-4-3-5-7-15/h3-7,12,14H,2,8-11H2,1H3,(H,19,20)
• InChIKey: MDZJKCKYPGUNAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-phenylethane-1,2-dione
• IUPAC传统名: 1-[4-(4-ethyl-2H-pyrazol-3-yl)piperidin-1-yl]-2-phenylethane-1,2-dione
• 别名: 2-[4-(4-ethyl-1H-pyrazol-5-yl)-1-piperidinyl]-2-oxo-1-phenylethanone

理论计算性质

JChem

• Acid pKa: 15.280215
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.50617
• LogD (pH = 7.4): 2.506306
• Log P: 2.5063076
• 摩尔折射率: 89.941 cm^3
• 极化性: 33.752354 Å^3
• 极化表面积: 66.06 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: 1.64
• LOG S: -4.27
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 3