2-{[1-(4-methoxyphenyl)-3-methyl-1H-1,2,4-triazol-5-yl]methyl}-1-methylpiperidine

• ChemBase编号: 783178
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: c1(n(nc(n1)C)c1ccc(cc1)OC)CC1N(C)CCCC1
• Canonical SMILES: COc1ccc(cc1)n1nc(nc1CC1CCCCN1C)C
• InChI: InChI=1S/C17H24N4O/c1-13-18-17(12-15-6-4-5-11-20(15)2)21(19-13)14-7-9-16(22-3)10-8-14/h7-10,15H,4-6,11-12H2,1-3H3
• InChIKey: ZXOGELINRYVIAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[1-(4-methoxyphenyl)-3-methyl-1H-1,2,4-triazol-5-yl]methyl}-1-methylpiperidine
• IUPAC传统名: 2-{[2-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]methyl}-1-methylpiperidine
• 别名: 2-{[1-(4-methoxyphenyl)-3-methyl-1H-1,2,4-triazol-5-yl]methyl}-1-methylpiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.1913094
• LogD (pH = 7.4): 1.5770706
• Log P: 2.785818
• 摩尔折射率: 89.0627 cm^3
• 极化性: 34.41273 Å^3
• 极化表面积: 43.18 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: 4
• 质子供体: 0
• Log P: 2.96
• LOG S: -2.91
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 4