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

• ChemBase编号: 358932
• 分子式: C16H22N4
• 平均质量: 270.37268
• 单一同位素质量: 270.18444672
• SMILES: n1(c(nc(n1)C)C1CCNCC1)c1c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)n1nc(nc1C1CCNCC1)C)C
• InChI: InChI=1S/C16H22N4/c1-11-4-5-12(2)15(10-11)20-16(18-13(3)19-20)14-6-8-17-9-7-14/h4-5,10,14,17H,6-9H2,1-3H3
• InChIKey: RSVCHIXZECOEDV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.27523777
• LogD (pH = 7.4): 0.55670637
• Log P: 3.0605786
• 摩尔折射率: 83.1729 cm^3
• 极化性: 31.755898 Å^3
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.96
• LOG S: -2.69
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 2