1-{6-[3-(methoxymethyl)piperidin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl}azepane

• ChemBase编号: 314330
• 分子式: C17H26N6O2
• 平均质量: 346.42734
• 单一同位素质量: 346.2117241
• SMILES: n1c2c(nc(c1N1CC(COC)CCC1)N1CCCCCC1)non2
• Canonical SMILES: COCC1CCCN(C1)c1nc2nonc2nc1N1CCCCCC1
• InChI: InChI=1S/C17H26N6O2/c1-24-12-13-7-6-10-23(11-13)17-16(22-8-4-2-3-5-9-22)18-14-15(19-17)21-25-20-14/h13H,2-12H2,1H3
• InChIKey: XGNWUDSWKAAKQZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.7012138
• LogD (pH = 7.4): 2.7012138
• Log P: 2.7012138
• 摩尔折射率: 100.3885 cm^3
• 极化性: 35.37296 Å^3
• 极化表面积: 80.41 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: 0
• Log P: 4.74
• LOG S: -3.2
• 极化表面积: 80.41 Å^2
• 可自由旋转的化学键: 3