1-(2-methylpropyl)-N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)piperidin-4-amine

• ChemBase编号: 755000
• 分子式: C14H26N4OS
• 平均质量: 298.44744
• 单一同位素质量: 298.18273247
• SMILES: n1c(noc1CNC1CCN(CC1)CC(C)C)CSC
• Canonical SMILES: CSCc1noc(n1)CNC1CCN(CC1)CC(C)C
• InChI: InChI=1S/C14H26N4OS/c1-11(2)9-18-6-4-12(5-7-18)15-8-14-16-13(10-20-3)17-19-14/h11-12,15H,4-10H2,1-3H3
• InChIKey: DXETYOXKUPWVJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpropyl)-N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)piperidin-4-amine
• IUPAC传统名: 1-(2-methylpropyl)-N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)piperidin-4-amine
• 别名: 1-isobutyl-N-({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}methyl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0421422
• LogD (pH = 7.4): -0.6663942
• Log P: 1.8058292
• 摩尔折射率: 85.549 cm^3
• 极化性: 32.919273 Å^3
• 极化表面积: 54.19 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: 5
• 质子供体: 1
• Log P: 1.91
• LOG S: -2.0
• 极化表面积: 54.19 Å^2
• 可自由旋转的化学键: 7