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

• ChemBase编号: 609334
• 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)C1CCNCC1)c1ccccc1
• Canonical SMILES: Cc1cccc(c1)Cn1nc(n(c1=O)c1ccccc1)C1CCNCC1
• InChI: InChI=1S/C21H24N4O/c1-16-6-5-7-17(14-16)15-24-21(26)25(19-8-3-2-4-9-19)20(23-24)18-10-12-22-13-11-18/h2-9,14,18,22H,10-13,15H2,1H3
• InChIKey: ALGVESFJLQHLKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methylphenyl)methyl]-4-phenyl-3-(piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 2-[(3-methylphenyl)methyl]-4-phenyl-5-(piperidin-4-yl)-1,2,4-triazol-3-one
• 别名: 2-(3-methylbenzyl)-4-phenyl-5-piperidin-4-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): 0.664784
• LogD (pH = 7.4): 1.3181949
• Log P: 3.8869245
• 摩尔折射率: 102.822 cm^3
• 极化性: 39.54693 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: 2.17
• LOG S: -3.59
• 极化表面积: 51.85 Å^2
• 可自由旋转的化学键: 4