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

• ChemBase编号: 787072
• 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(c1C)Cc1ccccc1
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)c1nnn(c1C)Cc1ccccc1
• InChI: InChI=1S/C19H24N6O/c1-14-18(21-23-25(14)13-16-6-4-3-5-7-16)19-20-17(22-26-19)12-15-8-10-24(2)11-9-15/h3-7,15H,8-13H2,1-2H3
• InChIKey: FUEMYOJIKPDECM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.08626789
• LogD (pH = 7.4): 1.6236582
• Log P: 3.0815198
• 摩尔折射率: 123.3522 cm^3
• 极化性: 38.398685 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