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

• ChemBase编号: 590855
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: n1(c(nnc1C1CCN(C(=O)c2ncccc2)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)c1ccccn1)CN(C)C
• InChI: InChI=1S/C18H26N6O/c1-4-24-16(13-22(2)3)20-21-17(24)14-8-11-23(12-9-14)18(25)15-7-5-6-10-19-15/h5-7,10,14H,4,8-9,11-13H2,1-3H3
• InChIKey: PZOVZXKGDHIQCC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.6862998
• LogD (pH = 7.4): 0.29749605
• Log P: 0.3483086
• 摩尔折射率: 99.3238 cm^3
• 极化性: 36.93397 Å^3
• 极化表面积: 67.15 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: 5
• 质子供体: 0
• Log P: -0.01
• LOG S: -3.0
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5