2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)-1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 822102
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: n1(nc(c(c1C)CC)C)CC(=O)N1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: CCc1c(C)nn(c1C)CC(=O)N1CCC(CC1)(O)c1ccc(cn1)C
• InChI: InChI=1S/C20H28N4O2/c1-5-17-15(3)22-24(16(17)4)13-19(25)23-10-8-20(26,9-11-23)18-7-6-14(2)12-21-18/h6-7,12,26H,5,8-11,13H2,1-4H3
• InChIKey: WLKUTUAMVOBSSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)-1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]ethanone
• 别名: 1-[(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.397592
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3355834
• LogD (pH = 7.4): 1.4545604
• Log P: 1.456321
• 摩尔折射率: 112.7838 cm^3
• 极化性: 38.71494 Å^3
• 极化表面积: 71.25 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: 4
• 质子供体: 1
• Log P: 1.96
• LOG S: -3.47
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4