1-[(3-methylphenyl)methyl]-4-phenyl-3-(piperidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 427496
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: n1(c(nn(c1=O)Cc1cc(ccc1)C)C1CNCCC1)c1ccccc1
• Canonical SMILES: Cc1cccc(c1)Cn1nc(n(c1=O)c1ccccc1)C1CCCNC1
• InChI: InChI=1S/C21H24N4O/c1-16-7-5-8-17(13-16)15-24-21(26)25(19-10-3-2-4-11-19)20(23-24)18-9-6-12-22-14-18/h2-5,7-8,10-11,13,18,22H,6,9,12,14-15H2,1H3
• InChIKey: MIMLSERNZKIEQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methylphenyl)methyl]-4-phenyl-3-(piperidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 2-[(3-methylphenyl)methyl]-4-phenyl-5-(piperidin-3-yl)-1,2,4-triazol-3-one
• 别名: 2-(3-methylbenzyl)-4-phenyl-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): 0.90732914
• LogD (pH = 7.4): 2.1588786
• Log P: 4.042832
• 摩尔折射率: 102.668 cm^3
• 极化性: 39.54692 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: 2.22
• LOG S: -3.64
• 极化表面积: 51.85 Å^2
• 可自由旋转的化学键: 4