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

• ChemBase编号: 614345
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: n1c(onc1C1CC1)C(NC(=O)CC1CCN(CC1)CC)C
• Canonical SMILES: CCN1CCC(CC1)CC(=O)NC(c1onc(n1)C1CC1)C
• InChI: InChI=1S/C16H26N4O2/c1-3-20-8-6-12(7-9-20)10-14(21)17-11(2)16-18-15(19-22-16)13-4-5-13/h11-13H,3-10H2,1-2H3,(H,17,21)
• InChIKey: BOERYPWELFIKRM-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-ethylpiperidin-4-yl)acetamide
• IUPAC传统名: N-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-2-(1-ethylpiperidin-4-yl)acetamide
• 别名: N-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-2-(1-ethyl-4-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.613978
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.606105
• LogD (pH = 7.4): 0.030844461
• Log P: 1.6866641
• 摩尔折射率: 85.4858 cm^3
• 极化性: 32.43841 Å^3
• 极化表面积: 71.26 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: 5
• 质子供体: 1
• Log P: 0.37
• LOG S: -1.75
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6