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

• ChemBase编号: 573718
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: n1c(onc1C)C(NC(=O)C1CCN(C(=O)C2CCCC2)CC1)CC
• Canonical SMILES: CCC(c1onc(n1)C)NC(=O)C1CCN(CC1)C(=O)C1CCCC1
• InChI: InChI=1S/C18H28N4O3/c1-3-15(17-19-12(2)21-25-17)20-16(23)13-8-10-22(11-9-13)18(24)14-6-4-5-7-14/h13-15H,3-11H2,1-2H3,(H,20,23)
• InChIKey: PUXOIIPKDPLSIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.457913
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7921349
• LogD (pH = 7.4): 1.7921324
• Log P: 1.7921358
• 摩尔折射率: 94.1593 cm^3
• 极化性: 35.838955 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: 1.02
• LOG S: -2.61
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 5