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

• ChemBase编号: 459554
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: n1(c(nn(c1=O)Cc1cc(c(cc1)C)C)C1CNCCC1)c1ccccc1
• Canonical SMILES: Cc1ccc(cc1C)Cn1nc(n(c1=O)c1ccccc1)C1CCCNC1
• InChI: InChI=1S/C22H26N4O/c1-16-10-11-18(13-17(16)2)15-25-22(27)26(20-8-4-3-5-9-20)21(24-25)19-7-6-12-23-14-19/h3-5,8-11,13,19,23H,6-7,12,14-15H2,1-2H3
• InChIKey: KDIZYKKWSCQVRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,4-dimethylphenyl)methyl]-4-phenyl-3-(piperidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 2-[(3,4-dimethylphenyl)methyl]-4-phenyl-5-(piperidin-3-yl)-1,2,4-triazol-3-one
• 别名: 2-(3,4-dimethylbenzyl)-4-phenyl-5-(3-piperidinyl)-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): 1.4207505
• LogD (pH = 7.4): 2.6723
• Log P: 4.5562534
• 摩尔折射率: 107.7092 cm^3
• 极化性: 41.312347 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: 2.68
• LOG S: -4.13
• 极化表面积: 51.85 Å^2
• 可自由旋转的化学键: 4