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

• ChemBase编号: 347171
• 分子式: C16H24N4O3S
• 平均质量: 352.45176
• 单一同位素质量: 352.15691165
• SMILES: n1c(noc1CNC(=O)C1CCN(C(=O)C2CCC2)CC1)CSC
• Canonical SMILES: CSCc1noc(n1)CNC(=O)C1CCN(CC1)C(=O)C1CCC1
• InChI: InChI=1S/C16H24N4O3S/c1-24-10-13-18-14(23-19-13)9-17-15(21)11-5-7-20(8-6-11)16(22)12-3-2-4-12/h11-12H,2-10H2,1H3,(H,17,21)
• InChIKey: XFIPHMCTMJECML-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.647003
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9059162
• LogD (pH = 7.4): 0.9059144
• Log P: 0.9059167
• 摩尔折射率: 93.0206 cm^3
• 极化性: 35.319702 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: 0.22
• LOG S: -3.27
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 6