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

• ChemBase编号: 773411
• 分子式: C17H26N4O3S
• 平均质量: 366.47834
• 单一同位素质量: 366.17256171
• SMILES: n1c(noc1CNC(=O)C1CCN(C(=O)C2CCCC2)CC1)CSC
• Canonical SMILES: CSCc1noc(n1)CNC(=O)C1CCN(CC1)C(=O)C1CCCC1
• InChI: InChI=1S/C17H26N4O3S/c1-25-11-14-19-15(24-20-14)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: PQXZNGBJIRSFIH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.711034
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3261551
• LogD (pH = 7.4): 1.326154
• Log P: 1.3261559
• 摩尔折射率: 97.6216 cm^3
• 极化性: 37.14975 Å^3
• 极化表面积: 88.33 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: 0.78
• LOG S: -2.54
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 6