1-cyclopentanecarbonyl-N-[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]piperidine-4-carboxamide

• ChemBase编号: 846447
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: c1(nnc(o1)C)C(NC(=O)C1CCN(C(=O)C2CCCC2)CC1)C
• Canonical SMILES: CC(c1nnc(o1)C)NC(=O)C1CCN(CC1)C(=O)C1CCCC1
• InChI: InChI=1S/C17H26N4O3/c1-11(16-20-19-12(2)24-16)18-15(22)13-7-9-21(10-8-13)17(23)14-5-3-4-6-14/h11,13-14H,3-10H2,1-2H3,(H,18,22)
• InChIKey: WYVWOBCBWPUIFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentanecarbonyl-N-[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]piperidine-4-carboxamide
• IUPAC传统名: 1-cyclopentanecarbonyl-N-[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]piperidine-4-carboxamide
• 别名: 1-(cyclopentylcarbonyl)-N-[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.470606
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.04674879
• LogD (pH = 7.4): 0.046746437
• Log P: 0.04674972
• 摩尔折射率: 89.7611 cm^3
• 极化性: 34.008408 Å^3
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.49
• LOG S: -2.06
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 4