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

• ChemBase编号: 709054
• 分子式: C18H23N7O2
• 平均质量: 369.42092
• 单一同位素质量: 369.19132301
• SMILES: n1(c(nnc1CN(C)C)C1CN(C(=O)c2cc3c(non3)cc2)CCC1)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCCN(C1)C(=O)c1ccc2c(c1)non2)C
• InChI: InChI=1S/C18H23N7O2/c1-23(2)11-16-19-20-17(24(16)3)13-5-4-8-25(10-13)18(26)12-6-7-14-15(9-12)22-27-21-14/h6-7,9,13H,4-5,8,10-11H2,1-3H3
• InChIKey: JFVNSZLNUXVFMN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.7084005
• LogD (pH = 7.4): 0.27806592
• Log P: 0.3292529
• 摩尔折射率: 103.0269 cm^3
• 极化性: 38.644516 Å^3
• 极化表面积: 93.18 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: 7
• 质子供体: 0
• Log P: -0.14
• LOG S: -3.08
• 极化表面积: 93.18 Å^2
• 可自由旋转的化学键: 4