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

• ChemBase编号: 755347
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: n1c(noc1CNC(=O)c1ccc(CN2CCCCC2)cc1)COC
• Canonical SMILES: COCc1noc(n1)CNC(=O)c1ccc(cc1)CN1CCCCC1
• InChI: InChI=1S/C18H24N4O3/c1-24-13-16-20-17(25-21-16)11-19-18(23)15-7-5-14(6-8-15)12-22-9-3-2-4-10-22/h5-8H,2-4,9-13H2,1H3,(H,19,23)
• InChIKey: UGMMZVXQCUVSRK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.423259
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5251409
• LogD (pH = 7.4): 0.15091968
• Log P: 1.7088464
• 摩尔折射率: 96.3513 cm^3
• 极化性: 35.944942 Å^3
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.93
• LOG S: -2.51
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 7