1-methyl-4-({1-phenyl-5-[3-(1H-1,2,4-triazol-1-yl)propyl]-1H-1,2,4-triazol-3-yl}methyl)piperidine

• ChemBase编号: 632138
• 分子式: C20H27N7
• 平均质量: 365.47528
• 单一同位素质量: 365.2327939
• SMILES: n1(nc(nc1CCCn1ncnc1)CC1CCN(CC1)C)c1ccccc1
• Canonical SMILES: CN1CCC(CC1)Cc1nn(c(n1)CCCn1cncn1)c1ccccc1
• InChI: InChI=1S/C20H27N7/c1-25-12-9-17(10-13-25)14-19-23-20(8-5-11-26-16-21-15-22-26)27(24-19)18-6-3-2-4-7-18/h2-4,6-7,15-17H,5,8-14H2,1H3
• InChIKey: OQXGHONIEVSHNG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.8213916
• LogD (pH = 7.4): 0.8643283
• Log P: 2.3965757
• 摩尔折射率: 119.9911 cm^3
• 极化性: 41.01726 Å^3
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.15
• LOG S: -2.69
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 7