1-{2-[3-(2-methylpropyl)-1-phenyl-1H-1,2,4-triazol-5-yl]ethyl}piperidin-2-one

• ChemBase编号: 622096
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: n1(c(nc(n1)CC(C)C)CCN1C(=O)CCCC1)c1ccccc1
• Canonical SMILES: CC(Cc1nn(c(n1)CCN1CCCCC1=O)c1ccccc1)C
• InChI: InChI=1S/C19H26N4O/c1-15(2)14-17-20-18(11-13-22-12-7-6-10-19(22)24)23(21-17)16-8-4-3-5-9-16/h3-5,8-9,15H,6-7,10-14H2,1-2H3
• InChIKey: TXCZHDMDMLAJAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[3-(2-methylpropyl)-1-phenyl-1H-1,2,4-triazol-5-yl]ethyl}piperidin-2-one
• IUPAC传统名: 1-{2-[5-(2-methylpropyl)-2-phenyl-1,2,4-triazol-3-yl]ethyl}piperidin-2-one
• 别名: 1-[2-(3-isobutyl-1-phenyl-1H-1,2,4-triazol-5-yl)ethyl]piperidin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4173589
• LogD (pH = 7.4): 3.417385
• Log P: 3.4173856
• 摩尔折射率: 96.3313 cm^3
• 极化性: 37.180847 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.31
• LOG S: -4.41
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6