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

• ChemBase编号: 719570
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: n1c(noc1CNC(=O)c1ccccc1)CC1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)CNC(=O)c1ccccc1
• InChI: InChI=1S/C17H22N4O2/c1-21-9-7-13(8-10-21)11-15-19-16(23-20-15)12-18-17(22)14-5-3-2-4-6-14/h2-6,13H,7-12H2,1H3,(H,18,22)
• InChIKey: SSTBNNSQPMJFFI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.511059
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3412151
• LogD (pH = 7.4): 0.3686019
• Log P: 1.8268166
• 摩尔折射率: 89.5146 cm^3
• 极化性: 33.324165 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.42
• LOG S: -2.71
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5