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

• ChemBase编号: 661938
• 分子式: C13H23N3OS
• 平均质量: 269.40622
• 单一同位素质量: 269.15618337
• SMILES: n1c(noc1CC1CCN(CC1)C(C)C)CSC
• Canonical SMILES: CSCc1noc(n1)CC1CCN(CC1)C(C)C
• InChI: InChI=1S/C13H23N3OS/c1-10(2)16-6-4-11(5-7-16)8-13-14-12(9-18-3)15-17-13/h10-11H,4-9H2,1-3H3
• InChIKey: GZESFVMNHXEQAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.94609964
• LogD (pH = 7.4): 0.6009434
• Log P: 2.4413369
• 摩尔折射率: 77.6882 cm^3
• 极化性: 29.475197 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.16
• LOG S: -2.0
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5