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

• ChemBase编号: 758593
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: N1(C(=O)COc2c(nc(cc2)C)CC)C(c2ncccc2)CCCC1
• Canonical SMILES: CCc1nc(C)ccc1OCC(=O)N1CCCCC1c1ccccn1
• InChI: InChI=1S/C20H25N3O2/c1-3-16-19(11-10-15(2)22-16)25-14-20(24)23-13-7-5-9-18(23)17-8-4-6-12-21-17/h4,6,8,10-12,18H,3,5,7,9,13-14H2,1-2H3
• InChIKey: TUMPNWFFWOUIAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.494411
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7009443
• LogD (pH = 7.4): 2.3126051
• Log P: 2.330166
• 摩尔折射率: 95.6952 cm^3
• 极化性: 37.54058 Å^3
• 极化表面积: 55.32 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: 0
• Log P: 2.58
• LOG S: -2.58
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 5