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

• ChemBase编号: 534794
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: n1c(noc1C)CC1CCN(Cc2ccc(NC(=O)C)cc2)CC1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN1CCC(CC1)Cc1noc(n1)C
• InChI: InChI=1S/C18H24N4O2/c1-13(23)19-17-5-3-16(4-6-17)12-22-9-7-15(8-10-22)11-18-20-14(2)24-21-18/h3-6,15H,7-12H2,1-2H3,(H,19,23)
• InChIKey: ZUVYNVVHFAUQFY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.355079
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.83258045
• LogD (pH = 7.4): 0.9270013
• Log P: 2.185287
• 摩尔折射率: 95.5162 cm^3
• 极化性: 35.284954 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: 0.93
• LOG S: -2.39
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5