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

• ChemBase编号: 500429
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: n1(c(nnc1)CC1CCN(Cc2cc3c(non3)cc2)CC1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)n1cnnc1CC1CCN(CC1)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C21H22N6O/c1-2-4-18(5-3-1)27-15-22-23-21(27)13-16-8-10-26(11-9-16)14-17-6-7-19-20(12-17)25-28-24-19/h1-7,12,15-16H,8-11,13-14H2
• InChIKey: ZVAJPZZSGWYAPJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.21976906
• LogD (pH = 7.4): 1.5332755
• Log P: 2.6487465
• 摩尔折射率: 119.6541 cm^3
• 极化性: 42.389027 Å^3
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.0
• LOG S: -3.49
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 5