4-ethyl-1-(3-phenylpropyl)-3-(piperidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 333375
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: n1(c(nn(c1=O)CCCc1ccccc1)C1CNCCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)CCCc1ccccc1)C1CCCNC1
• InChI: InChI=1S/C18H26N4O/c1-2-21-17(16-11-6-12-19-14-16)20-22(18(21)23)13-7-10-15-8-4-3-5-9-15/h3-5,8-9,16,19H,2,6-7,10-14H2,1H3
• InChIKey: FGBHMNPQDFSRIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-(3-phenylpropyl)-3-(piperidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-2-(3-phenylpropyl)-5-(piperidin-3-yl)-1,2,4-triazol-3-one
• 别名: 4-ethyl-2-(3-phenylpropyl)-5-piperidin-3-yl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.17412665
• LogD (pH = 7.4): 1.0770425
• Log P: 2.96149
• 摩尔折射率: 91.9538 cm^3
• 极化性: 35.567394 Å^3
• 极化表面积: 47.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.39
• LOG S: -2.68
• 极化表面积: 51.85 Å^2
• 可自由旋转的化学键: 6