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

• ChemBase编号: 755327
• 分子式: C12H21N3OS
• 平均质量: 255.37964
• 单一同位素质量: 255.14053331
• SMILES: n1c(onc1CSC)C1CN(C(C)C)CCC1
• Canonical SMILES: CSCc1noc(n1)C1CCCN(C1)C(C)C
• InChI: InChI=1S/C12H21N3OS/c1-9(2)15-6-4-5-10(7-15)12-13-11(8-17-3)14-16-12/h9-10H,4-8H2,1-3H3
• InChIKey: PIYHOJFCCLJFKU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.6834369
• LogD (pH = 7.4): 1.0595232
• Log P: 2.3957682
• 摩尔折射率: 72.9591 cm^3
• 极化性: 27.635935 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.94
• LOG S: -1.71
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4