2-[2-(1-{2-[(2-ethyl-6-methylpyridin-3-yl)oxy]acetyl}piperidin-4-yl)-1H-imidazol-1-yl]acetamide

• ChemBase编号: 558621
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: n1(c(ncc1)C1CCN(C(=O)COc2c(nc(cc2)C)CC)CC1)CC(=O)N
• Canonical SMILES: CCc1nc(C)ccc1OCC(=O)N1CCC(CC1)c1nccn1CC(=O)N
• InChI: InChI=1S/C20H27N5O3/c1-3-16-17(5-4-14(2)23-16)28-13-19(27)24-9-6-15(7-10-24)20-22-8-11-25(20)12-18(21)26/h4-5,8,11,15H,3,6-7,9-10,12-13H2,1-2H3,(H2,21,26)
• InChIKey: MLVAVTJKEDOGGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1-{2-[(2-ethyl-6-methylpyridin-3-yl)oxy]acetyl}piperidin-4-yl)-1H-imidazol-1-yl]acetamide
• IUPAC传统名: 2-[2-(1-{2-[(2-ethyl-6-methylpyridin-3-yl)oxy]acetyl}piperidin-4-yl)imidazol-1-yl]acetamide
• 别名: 2-[2-(1-{[(2-ethyl-6-methylpyridin-3-yl)oxy]acetyl}piperidin-4-yl)-1H-imidazol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.565523
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4099596
• LogD (pH = 7.4): -0.19491321
• Log P: -0.15141523
• 摩尔折射率: 103.8696 cm^3
• 极化性: 40.180824 Å^3
• 极化表面积: 103.34 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: 1
• Log P: 0.3
• LOG S: -3.58
• 极化表面积: 103.34 Å^2
• 可自由旋转的化学键: 7