1-ethyl-N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-6-oxopiperidine-3-carboxamide

• ChemBase编号: 415648
• 分子式: C13H20N4O3S
• 平均质量: 312.3879
• 单一同位素质量: 312.12561152
• SMILES: n1c(noc1CNC(=O)C1CN(C(=O)CC1)CC)CSC
• Canonical SMILES: CSCc1noc(n1)CNC(=O)C1CCC(=O)N(C1)CC
• InChI: InChI=1S/C13H20N4O3S/c1-3-17-7-9(4-5-12(17)18)13(19)14-6-11-15-10(8-21-2)16-20-11/h9H,3-8H2,1-2H3,(H,14,19)
• InChIKey: WXHLWYMESFLHGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-ethyl-N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-6-oxopiperidine-3-carboxamide
• 别名: 1-ethyl-N-({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}methyl)-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.4975395
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.07218076
• LogD (pH = 7.4): 0.07217773
• Log P: 0.072180904
• 摩尔折射率: 80.9693 cm^3
• 极化性: 30.548088 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: -0.57
• LOG S: -2.3
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 6