N-[(1-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-3-yl)methyl]acetamide

• ChemBase编号: 541343
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: n1c(noc1CN1CC(CNC(=O)C)CCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1noc(n1)CN1CCCC(C1)CNC(=O)C
• InChI: InChI=1S/C18H24N4O3/c1-13(23)19-10-14-4-3-9-22(11-14)12-17-20-18(21-25-17)15-5-7-16(24-2)8-6-15/h5-8,14H,3-4,9-12H2,1-2H3,(H,19,23)
• InChIKey: NCRLFMJKPQTQMN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.363194
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.19644207
• LogD (pH = 7.4): 1.3676254
• Log P: 1.6365138
• 摩尔折射率: 105.9629 cm^3
• 极化性: 36.81691 Å^3
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.88
• LOG S: -1.93
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 5