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

• ChemBase编号: 436623
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: n1c(n(nc1c1c(cc(cc1)OC)C)C)N1CCCCC1
• Canonical SMILES: COc1ccc(c(c1)C)c1nn(c(n1)N1CCCCC1)C
• InChI: InChI=1S/C16H22N4O/c1-12-11-13(21-3)7-8-14(12)15-17-16(19(2)18-15)20-9-5-4-6-10-20/h7-8,11H,4-6,9-10H2,1-3H3
• InChIKey: UULDVZHDJLVDQD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.0176597
• LogD (pH = 7.4): 4.017752
• Log P: 4.0177536
• 摩尔折射率: 107.0949 cm^3
• 极化性: 32.177624 Å^3
• 极化表面积: 43.18 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: 3.01
• LOG S: -3.86
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 3