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

• ChemBase编号: 403708
• 分子式: C12H21N3OS
• 平均质量: 255.37964
• 单一同位素质量: 255.14053331
• SMILES: n1c(noc1CC1CCN(CC1)CC)CSC
• Canonical SMILES: CSCc1noc(n1)CC1CCN(CC1)CC
• InChI: InChI=1S/C12H21N3OS/c1-3-15-6-4-10(5-7-15)8-12-13-11(9-17-2)14-16-12/h10H,3-9H2,1-2H3
• InChIKey: PLZJKLQAEURYNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)piperidine
• IUPAC传统名: 1-ethyl-4-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)piperidine
• 别名: 1-ethyl-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): -1.2124431
• LogD (pH = 7.4): 0.45806873
• Log P: 2.0308425
• 摩尔折射率: 73.2694 cm^3
• 极化性: 27.636385 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: 1.82
• LOG S: -1.61
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5