3-[4-(3-methylphenyl)piperazin-1-yl]-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]propanamide

• ChemBase编号: 582504
• 分子式: C23H28N6O
• 平均质量: 404.50802
• 单一同位素质量: 404.23245955
• SMILES: n1c(n[nH]c1CNC(=O)CCN1CCN(c2cc(ccc2)C)CC1)c1ccccc1
• Canonical SMILES: O=C(NCc1[nH]nc(n1)c1ccccc1)CCN1CCN(CC1)c1cccc(c1)C
• InChI: InChI=1S/C23H28N6O/c1-18-6-5-9-20(16-18)29-14-12-28(13-15-29)11-10-22(30)24-17-21-25-23(27-26-21)19-7-3-2-4-8-19/h2-9,16H,10-15,17H2,1H3,(H,24,30)(H,25,26,27)
• InChIKey: DOVWJBRRYWSXRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(3-methylphenyl)piperazin-1-yl]-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]propanamide
• IUPAC传统名: 3-[4-(3-methylphenyl)piperazin-1-yl]-N-[(5-phenyl-2H-1,2,4-triazol-3-yl)methyl]propanamide
• 别名: 3-[4-(3-methylphenyl)-1-piperazinyl]-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 7.7212787
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9953585
• LogD (pH = 7.4): 2.680349
• Log P: 2.9164295
• 摩尔折射率: 131.293 cm^3
• 极化性: 45.77046 Å^3
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.94
• LOG S: -4.66
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 7