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

• ChemBase编号: 377298
• 分子式: C14H22N4O3S
• 平均质量: 326.41448
• 单一同位素质量: 326.14126158
• SMILES: n1c(noc1CNC(=O)C1CN(C(=O)CC)CCC1)CSC
• Canonical SMILES: CSCc1noc(n1)CNC(=O)C1CCCN(C1)C(=O)CC
• InChI: InChI=1S/C14H22N4O3S/c1-3-13(19)18-6-4-5-10(8-18)14(20)15-7-12-16-11(9-22-2)17-21-12/h10H,3-9H2,1-2H3,(H,15,20)
• InChIKey: XSNGJXJOGFHZLU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.575427
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5653897
• LogD (pH = 7.4): 0.56538725
• Log P: 0.56538993
• 摩尔折射率: 85.4933 cm^3
• 极化性: 32.37487 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: -0.13
• LOG S: -2.78
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 6