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

• ChemBase编号: 396000
• 分子式: C15H22N4O3S
• 平均质量: 338.42518
• 单一同位素质量: 338.14126158
• SMILES: n1c(noc1CNC(=O)C1CCN(C(=O)C2CC2)CC1)CSC
• Canonical SMILES: CSCc1noc(n1)CNC(=O)C1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C15H22N4O3S/c1-23-9-12-17-13(22-18-12)8-16-14(20)10-4-6-19(7-5-10)15(21)11-2-3-11/h10-11H,2-9H2,1H3,(H,16,20)
• InChIKey: JSLFUMJSLORITC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.577684
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.48567718
• LogD (pH = 7.4): 0.48567486
• Log P: 0.4856775
• 摩尔折射率: 88.4196 cm^3
• 极化性: 33.49116 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: -0.34
• LOG S: -2.69
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 6