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

• ChemBase编号: 860327
• 分子式: C12H21N3OS
• 平均质量: 255.37964
• 单一同位素质量: 255.14053331
• SMILES: c1(oc(nn1)CCC)N1CCC(CC1)CSC
• Canonical SMILES: CCCc1nnc(o1)N1CCC(CC1)CSC
• InChI: InChI=1S/C12H21N3OS/c1-3-4-11-13-14-12(16-11)15-7-5-10(6-8-15)9-17-2/h10H,3-9H2,1-2H3
• InChIKey: SMWNURHRBIDYNI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.432187
• LogD (pH = 7.4): 2.4321876
• Log P: 2.4321876
• 摩尔折射率: 73.776 cm^3
• 极化性: 27.254145 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: 3
• 质子供体: 0
• Log P: 1.77
• LOG S: -2.58
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5