1-({3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}methyl)azocane

• ChemBase编号: 366885
• 分子式: C17H30N4O
• 平均质量: 306.4463
• 单一同位素质量: 306.2419616
• SMILES: n1c(onc1CC1CCN(CC1)C)CN1CCCCCCC1
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)CN1CCCCCCC1
• InChI: InChI=1S/C17H30N4O/c1-20-11-7-15(8-12-20)13-16-18-17(22-19-16)14-21-9-5-3-2-4-6-10-21/h15H,2-14H2,1H3
• InChIKey: RUXQZUQNKMTKOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}methyl)azocane
• IUPAC传统名: 1-({3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}methyl)azocane
• 别名: 1-({3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}methyl)azocane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.7215207
• LogD (pH = 7.4): 0.70562094
• Log P: 2.655488
• 摩尔折射率: 90.8136 cm^3
• 极化性: 34.5726 Å^3
• 极化表面积: 45.4 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: 5
• 质子供体: 0
• Log P: 3.01
• LOG S: -3.0
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4