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

• ChemBase编号: 560691
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: n1(c(nc(n1)C)CCc1nc(no1)c1c(C)cccc1)C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)n1nc(nc1CCc1onc(n1)c1ccccc1C)C
• InChI: InChI=1S/C20H26N6O/c1-14-6-4-5-7-17(14)20-22-19(27-24-20)9-8-18-21-15(2)23-26(18)16-10-12-25(3)13-11-16/h4-7,16H,8-13H2,1-3H3
• InChIKey: KGSYXYLANPIEBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.24994
• LogD (pH = 7.4): 2.0090196
• Log P: 3.2711358
• 摩尔折射率: 128.4684 cm^3
• 极化性: 40.051483 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: 3.07
• LOG S: -3.49
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 5