2-[(2-ethyl-6-methylpyridin-3-yl)oxy]-1-[3-(1H-pyrazol-5-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 687272
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: N1(C(=O)COc2c(nc(cc2)C)CC)CC(c2[nH]ncc2)CCC1
• Canonical SMILES: CCc1nc(C)ccc1OCC(=O)N1CCCC(C1)c1ccn[nH]1
• InChI: InChI=1S/C18H24N4O2/c1-3-15-17(7-6-13(2)20-15)24-12-18(23)22-10-4-5-14(11-22)16-8-9-19-21-16/h6-9,14H,3-5,10-12H2,1-2H3,(H,19,21)
• InChIKey: YRVDCVUUCPTGEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-ethyl-6-methylpyridin-3-yl)oxy]-1-[3-(1H-pyrazol-5-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[(2-ethyl-6-methylpyridin-3-yl)oxy]-1-[3-(2H-pyrazol-3-yl)piperidin-1-yl]ethanone
• 别名: 2-ethyl-6-methyl-3-{2-oxo-2-[3-(1H-pyrazol-5-yl)piperidin-1-yl]ethoxy}pyridine

理论计算性质

JChem

• Acid pKa: 13.548475
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5234388
• LogD (pH = 7.4): 1.1211679
• Log P: 1.1385485
• 摩尔折射率: 92.2031 cm^3
• 极化性: 35.257595 Å^3
• 极化表面积: 71.11 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: 4
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.41
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5