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

• ChemBase编号: 453611
• 分子式: C16H26N4O2S
• 平均质量: 338.46824
• 单一同位素质量: 338.17764709
• SMILES: n1c(noc1CNC(=O)C1CN(C2CCCC2)CCC1)CSC
• Canonical SMILES: CSCc1noc(n1)CNC(=O)C1CCCN(C1)C1CCCC1
• InChI: InChI=1S/C16H26N4O2S/c1-23-11-14-18-15(22-19-14)9-17-16(21)12-5-4-8-20(10-12)13-6-2-3-7-13/h12-13H,2-11H2,1H3,(H,17,21)
• InChIKey: ZQFXVRWFHKKESE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.778706
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7007197
• LogD (pH = 7.4): -0.6487171
• Log P: 1.8796054
• 摩尔折射率: 93.0084 cm^3
• 极化性: 35.581738 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: 1.43
• LOG S: -2.89
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6