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

• ChemBase编号: 715230
• 分子式: C14H23N3O2S
• 平均质量: 297.41632
• 单一同位素质量: 297.15109799
• SMILES: n1c(onc1CSC)C1CN(C2CCOCC2)CCC1
• Canonical SMILES: CSCc1noc(n1)C1CCCN(C1)C1CCOCC1
• InChI: InChI=1S/C14H23N3O2S/c1-20-10-13-15-14(19-16-13)11-3-2-6-17(9-11)12-4-7-18-8-5-12/h11-12H,2-10H2,1H3
• InChIKey: HSHZCBXRYIPYKA-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-(oxan-4-yl)piperidine
• IUPAC传统名: 3-{3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}-1-(oxan-4-yl)piperidine
• 别名: 3-{3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}-1-(tetrahydro-2H-pyran-4-yl)piperidine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: 2.91
• LOG S: -2.85
• 极化表面积: 51.39 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7320279
• LogD (pH = 7.4): -0.08696147
• Log P: 1.5497193
• 摩尔折射率: 82.2672 cm^3
• 极化性: 31.300367 Å^3
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 4