2-[(2-ethyl-6-methylpyridin-3-yl)oxy]-1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]ethan-1-one

• ChemBase编号: 651018
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: N1(C(=O)COc2c(nc(cc2)C)CC)CC(OCc2cnccc2)CCC1
• Canonical SMILES: CCc1nc(C)ccc1OCC(=O)N1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C21H27N3O3/c1-3-19-20(9-8-16(2)23-19)27-15-21(25)24-11-5-7-18(13-24)26-14-17-6-4-10-22-12-17/h4,6,8-10,12,18H,3,5,7,11,13-15H2,1-2H3
• InChIKey: DOOGZTVOQYBPOB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.55971
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9298624
• LogD (pH = 7.4): 1.5867572
• Log P: 1.6049608
• 摩尔折射率: 102.5848 cm^3
• 极化性: 40.076954 Å^3
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.14
• LOG S: -2.42
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 7