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

• ChemBase编号: 650706
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c1(c2nc(no2)CC2CCN(CC2)C)nnn(c1)Cc1c(C)cccc1
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)c1nnn(c1)Cc1ccccc1C
• InChI: InChI=1S/C19H24N6O/c1-14-5-3-4-6-16(14)12-25-13-17(21-23-25)19-20-18(22-26-19)11-15-7-9-24(2)10-8-15/h3-6,13,15H,7-12H2,1-2H3
• InChIKey: IFDWPVCOTGUQAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.25706428
• LogD (pH = 7.4): 1.9670123
• Log P: 3.4248018
• 摩尔折射率: 123.2437 cm^3
• 极化性: 38.40169 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: 2.46
• LOG S: -2.86
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 5