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

• ChemBase编号: 727851
• 分子式: C16H20N6OS
• 平均质量: 344.4346
• 单一同位素质量: 344.14193029
• SMILES: c1(nnn(c1)Cc1nc(on1)C)c1scc(c1)CN1CCCCC1
• Canonical SMILES: Cc1onc(n1)Cn1nnc(c1)c1scc(c1)CN1CCCCC1
• InChI: InChI=1S/C16H20N6OS/c1-12-17-16(19-23-12)10-22-9-14(18-20-22)15-7-13(11-24-15)8-21-5-3-2-4-6-21/h7,9,11H,2-6,8,10H2,1H3
• InChIKey: PAKBHFGVNHJQMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.659312
• LogD (pH = 7.4): 1.0743682
• Log P: 2.4482229
• 摩尔折射率: 104.8373 cm^3
• 极化性: 35.967583 Å^3
• 极化表面积: 72.87 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: 6
• 质子供体: 0
• Log P: 1.43
• LOG S: -1.93
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 5