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

• ChemBase编号: 685290
• 分子式: C14H22N4O4S
• 平均质量: 342.41388
• 单一同位素质量: 342.1361762
• SMILES: n1c(noc1CNC(=O)C1CN(C(=O)COC)CCC1)CSC
• Canonical SMILES: COCC(=O)N1CCCC(C1)C(=O)NCc1onc(n1)CSC
• InChI: InChI=1S/C14H22N4O4S/c1-21-8-13(19)18-5-3-4-10(7-18)14(20)15-6-12-16-11(9-23-2)17-22-12/h10H,3-9H2,1-2H3,(H,15,20)
• InChIKey: JTASFVLFERMXCA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.505083
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3131499
• LogD (pH = 7.4): -0.31315294
• Log P: -0.3131498
• 摩尔折射率: 87.3198 cm^3
• 极化性: 33.116302 Å^3
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.82
• LOG S: -2.31
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 7