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

• ChemBase编号: 549716
• 分子式: C17H26N4O4
• 平均质量: 350.41274
• 单一同位素质量: 350.19540533
• SMILES: n1c(noc1CNC(=O)C1CCN(C(=O)C2CCCC2)CC1)COC
• Canonical SMILES: COCc1noc(n1)CNC(=O)C1CCN(CC1)C(=O)C1CCCC1
• InChI: InChI=1S/C17H26N4O4/c1-24-11-14-19-15(25-20-14)10-18-16(22)12-6-8-21(9-7-12)17(23)13-4-2-3-5-13/h12-13H,2-11H2,1H3,(H,18,22)
• InChIKey: NQSCPHBVKFINEJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.644387
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.54486036
• LogD (pH = 7.4): 0.54485893
• Log P: 0.5448612
• 摩尔折射率: 91.5948 cm^3
• 极化性: 34.816067 Å^3
• 极化表面积: 97.56 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: 6
• 质子供体: 1
• Log P: -0.02
• LOG S: -3.05
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 6