N-ethyl-2-[(2-ethyl-6-methylpyridin-3-yl)oxy]-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}acetamide

• ChemBase编号: 360659
• 分子式: C24H40N4O2
• 平均质量: 416.6
• 单一同位素质量: 416.31512654
• SMILES: N1(C2CCN(CC2)C)CCC(CN(C(=O)COc2c(nc(cc2)C)CC)CC)CC1
• Canonical SMILES: CCN(C(=O)COc1ccc(nc1CC)C)CC1CCN(CC1)C1CCN(CC1)C
• InChI: InChI=1S/C24H40N4O2/c1-5-22-23(8-7-19(3)25-22)30-18-24(29)27(6-2)17-20-9-15-28(16-10-20)21-11-13-26(4)14-12-21/h7-8,20-21H,5-6,9-18H2,1-4H3
• InChIKey: SOPGOWMILRSHTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-[(2-ethyl-6-methylpyridin-3-yl)oxy]-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}acetamide
• IUPAC传统名: N-ethyl-2-[(2-ethyl-6-methylpyridin-3-yl)oxy]-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}acetamide
• 别名: N-ethyl-2-[(2-ethyl-6-methyl-3-pyridinyl)oxy]-N-[(1'-methyl-1,4'-bipiperidin-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 16.583616
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.149124
• LogD (pH = 7.4): -1.2251124
• Log P: 1.5505921
• 摩尔折射率: 122.3432 cm^3
• 极化性: 47.749737 Å^3
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.62
• LOG S: -2.47
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 6