1-(1-benzylpiperidin-4-yl)-3-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)urea

• ChemBase编号: 592103
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: n1c(nn(c1CC)C)NC(=O)NC1CCN(Cc2ccccc2)CC1
• Canonical SMILES: CCc1nc(nn1C)NC(=O)NC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C18H26N6O/c1-3-16-20-17(22-23(16)2)21-18(25)19-15-9-11-24(12-10-15)13-14-7-5-4-6-8-14/h4-8,15H,3,9-13H2,1-2H3,(H2,19,21,22,25)
• InChIKey: HQFLHFRVIJXAJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-benzylpiperidin-4-yl)-3-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)urea
• IUPAC传统名: 1-(1-benzylpiperidin-4-yl)-3-(5-ethyl-1-methyl-1,2,4-triazol-3-yl)urea
• 别名: N-(1-benzylpiperidin-4-yl)-N'-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)urea

理论计算性质

JChem

• Acid pKa: 11.685282
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.85537046
• LogD (pH = 7.4): 0.87654465
• Log P: 2.096093
• 摩尔折射率: 111.6492 cm^3
• 极化性: 37.24093 Å^3
• 极化表面积: 75.08 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: 4
• 质子供体: 2
• Log P: 2.37
• LOG S: -3.72
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 5