4-phenyl-3-(piperidin-3-yl)-1-propyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 576468
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: n1(c(nn(c1=O)CCC)C1CNCCC1)c1ccccc1
• Canonical SMILES: CCCn1nc(n(c1=O)c1ccccc1)C1CCCNC1
• InChI: InChI=1S/C16H22N4O/c1-2-11-19-16(21)20(14-8-4-3-5-9-14)15(18-19)13-7-6-10-17-12-13/h3-5,8-9,13,17H,2,6-7,10-12H2,1H3
• InChIKey: ZKJMBXPTUBJFSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-3-(piperidin-3-yl)-1-propyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-phenyl-5-(piperidin-3-yl)-2-propyl-1,2,4-triazol-3-one
• 别名: 4-phenyl-5-(3-piperidinyl)-2-propyl-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): -0.45123506
• LogD (pH = 7.4): 0.8003144
• Log P: 2.6842678
• 摩尔折射率: 82.2868 cm^3
• 极化性: 31.865908 Å^3
• 极化表面积: 47.94 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: 3
• 质子供体: 1
• Log P: 1.05
• LOG S: -2.19
• 极化表面积: 51.85 Å^2
• 可自由旋转的化学键: 4