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

• ChemBase编号: 507000
• 分子式: C17H19ClN6O
• 平均质量: 358.82536
• 单一同位素质量: 358.13088694
• SMILES: n1c(noc1CN1CC(c2nc(n[nH]2)C)CCC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1noc(n1)CN1CCCC(C1)c1[nH]nc(n1)C
• InChI: InChI=1S/C17H19ClN6O/c1-11-19-16(22-21-11)13-3-2-8-24(9-13)10-15-20-17(23-25-15)12-4-6-14(18)7-5-12/h4-7,13H,2-3,8-10H2,1H3,(H,19,21,22)
• InChIKey: PPVXQKRHDYTDSJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.431593
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7287035
• LogD (pH = 7.4): 3.294104
• Log P: 3.5648353
• 摩尔折射率: 108.3285 cm^3
• 极化性: 36.6602 Å^3
• 极化表面积: 83.73 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: 6
• 质子供体: 1
• Log P: 3.3
• LOG S: -3.63
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 4