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

• ChemBase编号: 841348
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: n1c(onc1C)C(NC(=O)C1CCN(C(=O)C2CCC2)CC1)CC
• Canonical SMILES: CCC(c1onc(n1)C)NC(=O)C1CCN(CC1)C(=O)C1CCC1
• InChI: InChI=1S/C17H26N4O3/c1-3-14(16-18-11(2)20-24-16)19-15(22)12-7-9-21(10-8-12)17(23)13-5-4-6-13/h12-14H,3-10H2,1-2H3,(H,19,22)
• InChIKey: QCKXBFCVSMUELE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.39601
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3718959
• LogD (pH = 7.4): 1.3718926
• Log P: 1.3718966
• 摩尔折射率: 89.5583 cm^3
• 极化性: 34.008003 Å^3
• 极化表面积: 88.33 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: 0.45
• LOG S: -2.02
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 5