1-(5-ethyl-1,2,4-oxadiazol-3-yl)-4-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase编号: 348823
• 分子式: C18H29N7O
• 平均质量: 359.46916
• 单一同位素质量: 359.24335858
• SMILES: n1(c(nnc1C1CCN(c2nc(on2)CC)CC1)CN1CCCCC1)C
• Canonical SMILES: CCc1onc(n1)N1CCC(CC1)c1nnc(n1C)CN1CCCCC1
• InChI: InChI=1S/C18H29N7O/c1-3-16-19-18(22-26-16)25-11-7-14(8-12-25)17-21-20-15(23(17)2)13-24-9-5-4-6-10-24/h14H,3-13H2,1-2H3
• InChIKey: CULVSDJOAHAPNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-ethyl-1,2,4-oxadiazol-3-yl)-4-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-(5-ethyl-1,2,4-oxadiazol-3-yl)-4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-(5-ethyl-1,2,4-oxadiazol-3-yl)-4-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.19499695
• LogD (pH = 7.4): 1.5301727
• Log P: 1.6641526
• 摩尔折射率: 104.4326 cm^3
• 极化性: 37.743492 Å^3
• 极化表面积: 76.11 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: 1.01
• LOG S: -1.68
• 极化表面积: 76.11 Å^2
• 可自由旋转的化学键: 5