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

• ChemBase编号: 842586
• 分子式: C17H24N4
• 平均质量: 284.39926
• 单一同位素质量: 284.20009679
• SMILES: c1(ncnn1CC)CN1CC(c2cc(ccc2)C)CCC1
• Canonical SMILES: CCn1ncnc1CN1CCCC(C1)c1cccc(c1)C
• InChI: InChI=1S/C17H24N4/c1-3-21-17(18-13-19-21)12-20-9-5-8-16(11-20)15-7-4-6-14(2)10-15/h4,6-7,10,13,16H,3,5,8-9,11-12H2,1-2H3
• InChIKey: ORETXOMUBVXIBW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8933145
• LogD (pH = 7.4): 2.5560975
• Log P: 2.9485216
• 摩尔折射率: 98.5036 cm^3
• 极化性: 32.99125 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.16
• LOG S: -2.96
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 4