N-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-2-(1-propylpiperidin-4-yl)acetamide

• ChemBase编号: 856137
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: n1c(onc1C1CC1)C(NC(=O)CC1CCN(CC1)CCC)C
• Canonical SMILES: CCCN1CCC(CC1)CC(=O)NC(c1onc(n1)C1CC1)C
• InChI: InChI=1S/C17H28N4O2/c1-3-8-21-9-6-13(7-10-21)11-15(22)18-12(2)17-19-16(20-23-17)14-4-5-14/h12-14H,3-11H2,1-2H3,(H,18,22)
• InChIKey: FNFSGOMKQIFXSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-2-(1-propylpiperidin-4-yl)acetamide
• IUPAC传统名: N-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-2-(1-propylpiperidin-4-yl)acetamide
• 别名: N-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-2-(1-propyl-4-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.677668
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2523416
• LogD (pH = 7.4): 0.23416087
• Log P: 2.179873
• 摩尔折射率: 90.0098 cm^3
• 极化性: 34.274174 Å^3
• 极化表面积: 71.26 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: 5
• 质子供体: 1
• Log P: 0.9
• LOG S: -2.31
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7