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

• ChemBase编号: 853605
• 分子式: C18H29N7O
• 平均质量: 359.46916
• 单一同位素质量: 359.24335858
• SMILES: n1(c(nnc1CN1CCCCC1)C1CN(c2nc(on2)CC)CCC1)C
• Canonical SMILES: CCc1onc(n1)N1CCCC(C1)c1nnc(n1C)CN1CCCCC1
• InChI: InChI=1S/C18H29N7O/c1-3-16-19-18(22-26-16)25-11-7-8-14(12-25)17-21-20-15(23(17)2)13-24-9-5-4-6-10-24/h14H,3-13H2,1-2H3
• InChIKey: GDZHNSOALLYCRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-ethyl-1,2,4-oxadiazol-3-yl)-3-[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)-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-(5-ethyl-1,2,4-oxadiazol-3-yl)-3-[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): 0.35706416
• LogD (pH = 7.4): 1.6877762
• Log P: 1.8200601
• 摩尔折射率: 104.2786 cm^3
• 极化性: 37.743187 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: 1.06
• LOG S: -1.72
• 极化表面积: 76.11 Å^2
• 可自由旋转的化学键: 5