2-(2-methoxyphenoxy)-N-{[1-(pyrazine-2-carbonyl)piperidin-3-yl]methyl}acetamide

• ChemBase编号: 705321
• 分子式: C20H24N4O4
• 平均质量: 384.42896
• 单一同位素质量: 384.17975527
• SMILES: N1(C(=O)c2nccnc2)CC(CNC(=O)COc2c(OC)cccc2)CCC1
• Canonical SMILES: COc1ccccc1OCC(=O)NCC1CCCN(C1)C(=O)c1cnccn1
• InChI: InChI=1S/C20H24N4O4/c1-27-17-6-2-3-7-18(17)28-14-19(25)23-11-15-5-4-10-24(13-15)20(26)16-12-21-8-9-22-16/h2-3,6-9,12,15H,4-5,10-11,13-14H2,1H3,(H,23,25)
• InChIKey: PDSLXNCOQMVMON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyphenoxy)-N-{[1-(pyrazine-2-carbonyl)piperidin-3-yl]methyl}acetamide
• IUPAC传统名: 2-(2-methoxyphenoxy)-N-{[1-(pyrazine-2-carbonyl)piperidin-3-yl]methyl}acetamide
• 别名: 2-(2-methoxyphenoxy)-N-{[1-(pyrazin-2-ylcarbonyl)piperidin-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.525346
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.11315765
• LogD (pH = 7.4): 0.11315786
• Log P: 0.1131579
• 摩尔折射率: 102.2141 cm^3
• 极化性: 39.42366 Å^3
• 极化表面积: 93.65 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: 6
• 质子供体: 1
• Log P: 0.22
• LOG S: -3.5
• 极化表面积: 93.65 Å^2
• 可自由旋转的化学键: 7