N-[(5-methylpyrazin-2-yl)methyl]-3-[2-oxo-2-(piperidin-1-yl)ethoxy]benzamide

• ChemBase编号: 569868
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: N1(C(=O)COc2cc(C(=O)NCc3ncc(nc3)C)ccc2)CCCCC1
• Canonical SMILES: O=C(N1CCCCC1)COc1cccc(c1)C(=O)NCc1cnc(cn1)C
• InChI: InChI=1S/C20H24N4O3/c1-15-11-22-17(12-21-15)13-23-20(26)16-6-5-7-18(10-16)27-14-19(25)24-8-3-2-4-9-24/h5-7,10-12H,2-4,8-9,13-14H2,1H3,(H,23,26)
• InChIKey: FTOFZKNZQQSGQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylpyrazin-2-yl)methyl]-3-[2-oxo-2-(piperidin-1-yl)ethoxy]benzamide
• IUPAC传统名: N-[(5-methylpyrazin-2-yl)methyl]-3-[2-oxo-2-(piperidin-1-yl)ethoxy]benzamide
• 别名: N-[(5-methyl-2-pyrazinyl)methyl]-3-[2-oxo-2-(1-piperidinyl)ethoxy]benzamide

理论计算性质

JChem

• Acid pKa: 14.383725
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.36060497
• LogD (pH = 7.4): 0.36061996
• Log P: 0.3606202
• 摩尔折射率: 100.7066 cm^3
• 极化性: 38.632656 Å^3
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.18
• LOG S: -3.94
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 6