2-(2-methylphenyl)-1-[4-(4H-1,2,4-triazol-4-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 586915
• 分子式: C16H20N4O
• 平均质量: 284.3562
• 单一同位素质量: 284.16371128
• SMILES: n1(cnnc1)C1CCN(C(=O)Cc2c(C)cccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)n1cnnc1)Cc1ccccc1C
• InChI: InChI=1S/C16H20N4O/c1-13-4-2-3-5-14(13)10-16(21)19-8-6-15(7-9-19)20-11-17-18-12-20/h2-5,11-12,15H,6-10H2,1H3
• InChIKey: LDAQATSSRAXZGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methylphenyl)-1-[4-(4H-1,2,4-triazol-4-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2-methylphenyl)-1-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]ethanone
• 别名: 1-[(2-methylphenyl)acetyl]-4-(4H-1,2,4-triazol-4-yl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7192001
• LogD (pH = 7.4): 0.7194586
• Log P: 0.71946186
• 摩尔折射率: 83.6111 cm^3
• 极化性: 30.989838 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.31
• LOG S: -2.39
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3