2-[(2-ethyl-6-methylpyridin-3-yl)oxy]-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]acetamide

• ChemBase编号: 615506
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: n1c(c(OCC(=O)NC2CN(Cc3ncccc3)CCC2)ccc1C)CC
• Canonical SMILES: CCc1nc(C)ccc1OCC(=O)NC1CCCN(C1)Cc1ccccn1
• InChI: InChI=1S/C21H28N4O2/c1-3-19-20(10-9-16(2)23-19)27-15-21(26)24-18-8-6-12-25(14-18)13-17-7-4-5-11-22-17/h4-5,7,9-11,18H,3,6,8,12-15H2,1-2H3,(H,24,26)
• InChIKey: YFURWYSDRGLXRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-ethyl-6-methylpyridin-3-yl)oxy]-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]acetamide
• IUPAC传统名: 2-[(2-ethyl-6-methylpyridin-3-yl)oxy]-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]acetamide
• 别名: 2-[(2-ethyl-6-methyl-3-pyridinyl)oxy]-N-[1-(2-pyridinylmethyl)-3-piperidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.809637
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.27057186
• LogD (pH = 7.4): 1.4388399
• Log P: 1.5283767
• 摩尔折射率: 104.1415 cm^3
• 极化性: 40.909733 Å^3
• 极化表面积: 67.35 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: 2.78
• LOG S: -3.63
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6