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

• ChemBase编号: 823796
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: n1(c(ncn1)CCN1C(=O)CCCC1)Cc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)Cn1ncnc1CCN1CCCCC1=O
• InChI: InChI=1S/C17H22N4O/c1-14-5-4-6-15(11-14)12-21-16(18-13-19-21)8-10-20-9-3-2-7-17(20)22/h4-6,11,13H,2-3,7-10,12H2,1H3
• InChIKey: IJQGXAWWDGPMRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{1-[(3-methylphenyl)methyl]-1H-1,2,4-triazol-5-yl}ethyl)piperidin-2-one
• IUPAC传统名: 1-(2-{2-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl}ethyl)piperidin-2-one
• 别名: 1-{2-[1-(3-methylbenzyl)-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): 2.102436
• LogD (pH = 7.4): 2.1025217
• Log P: 2.1025226
• 摩尔折射率: 98.1259 cm^3
• 极化性: 32.74074 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 1.88
• LOG S: -2.98
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5