N-({1-[6-(piperidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperidin-3-yl}methyl)acetamide

• ChemBase编号: 390925
• 分子式: C17H25N7O2
• 平均质量: 359.4261
• 单一同位素质量: 359.20697308
• SMILES: n1c2c(nc(c1N1CC(CNC(=O)C)CCC1)N1CCCCC1)non2
• Canonical SMILES: CC(=O)NCC1CCCN(C1)c1nc2nonc2nc1N1CCCCC1
• InChI: InChI=1S/C17H25N7O2/c1-12(25)18-10-13-6-5-9-24(11-13)17-16(23-7-3-2-4-8-23)19-14-15(20-17)22-26-21-14/h13H,2-11H2,1H3,(H,18,25)
• InChIKey: GZJVCELWKOCDPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[6-(piperidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperidin-3-yl}methyl)acetamide
• IUPAC传统名: N-({1-[6-(piperidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperidin-3-yl}methyl)acetamide
• 别名: N-({1-[6-(1-piperidinyl)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-3-piperidinyl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.443605
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.3254834
• LogD (pH = 7.4): 1.3254836
• Log P: 1.3254836
• 摩尔折射率: 102.1376 cm^3
• 极化性: 35.9194 Å^3
• 极化表面积: 100.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.29
• LOG S: -3.65
• 极化表面积: 100.28 Å^2
• 可自由旋转的化学键: 4