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

• ChemBase编号: 475381
• 分子式: C17H23N3O2S
• 平均质量: 333.44842
• 单一同位素质量: 333.15109799
• SMILES: c1(nc(no1)CC1CCN(CC1)C)c1sc(cc1)C1OCCC1
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)c1ccc(s1)C1CCCO1
• InChI: InChI=1S/C17H23N3O2S/c1-20-8-6-12(7-9-20)11-16-18-17(22-19-16)15-5-4-14(23-15)13-3-2-10-21-13/h4-5,12-13H,2-3,6-11H2,1H3
• InChIKey: SQZBIKXLIUUCCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-({5-[5-(oxolan-2-yl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl}methyl)piperidine
• IUPAC传统名: 1-methyl-4-({5-[5-(oxolan-2-yl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl}methyl)piperidine
• 别名: 1-methyl-4-({5-[5-(tetrahydrofuran-2-yl)-2-thienyl]-1,2,4-oxadiazol-3-yl}methyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.13724455
• LogD (pH = 7.4): 1.5712528
• Log P: 3.033732
• 摩尔折射率: 102.1538 cm^3
• 极化性: 35.345566 Å^3
• 极化表面积: 51.39 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: 5
• 质子供体: 0
• Log P: 2.39
• LOG S: -2.67
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 4