4-({5-[2-(3-chloro-1H-1,2,4-triazol-5-yl)ethyl]-1,2,4-oxadiazol-3-yl}methyl)-1-methylpiperidine

• ChemBase编号: 667029
• 分子式: C13H19ClN6O
• 平均质量: 310.78256
• 单一同位素质量: 310.13088694
• SMILES: n1c(n[nH]c1CCc1nc(no1)CC1CCN(CC1)C)Cl
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)CCc1[nH]nc(n1)Cl
• InChI: InChI=1S/C13H19ClN6O/c1-20-6-4-9(5-7-20)8-11-15-12(21-19-11)3-2-10-16-13(14)18-17-10/h9H,2-8H2,1H3,(H,16,17,18)
• InChIKey: ACVBBDLVCXYWEC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.161091
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4018967
• LogD (pH = 7.4): 0.2913013
• Log P: 1.1808393
• 摩尔折射率: 83.149 cm^3
• 极化性: 30.20274 Å^3
• 极化表面积: 83.73 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: 1
• Log P: 1.26
• LOG S: -1.53
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 5