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

• ChemBase编号: 853175
• 分子式: C17H28N4O2S
• 平均质量: 352.49482
• 单一同位素质量: 352.19329716
• SMILES: n1c(noc1CNC(=O)C1CCN(CC1)C1CCCCC1)CSC
• Canonical SMILES: CSCc1noc(n1)CNC(=O)C1CCN(CC1)C1CCCCC1
• InChI: InChI=1S/C17H28N4O2S/c1-24-12-15-19-16(23-20-15)11-18-17(22)13-7-9-21(10-8-13)14-5-3-2-4-6-14/h13-14H,2-12H2,1H3,(H,18,22)
• InChIKey: PQKMPIUSCMMUCW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.86596
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.442816
• LogD (pH = 7.4): -0.5051073
• Log P: 2.153905
• 摩尔折射率: 97.7634 cm^3
• 极化性: 37.417515 Å^3
• 极化表面积: 71.26 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: 1.94
• LOG S: -3.43
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6