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

• ChemBase编号: 516145
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: n1(c(nn(c1=O)Cc1cc(cc(c1)OC)OC)C1CNCCC1)c1ccccc1
• Canonical SMILES: COc1cc(cc(c1)OC)Cn1nc(n(c1=O)c1ccccc1)C1CCCNC1
• InChI: InChI=1S/C22H26N4O3/c1-28-19-11-16(12-20(13-19)29-2)15-25-22(27)26(18-8-4-3-5-9-18)21(24-25)17-7-6-10-23-14-17/h3-5,8-9,11-13,17,23H,6-7,10,14-15H2,1-2H3
• InChIKey: FNVYAZXSTDDSOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,5-dimethoxyphenyl)methyl]-4-phenyl-3-(piperidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 2-[(3,5-dimethoxyphenyl)methyl]-4-phenyl-5-(piperidin-3-yl)-1,2,4-triazol-3-one
• 别名: 2-(3,5-dimethoxybenzyl)-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: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.078565195
• LogD (pH = 7.4): 1.3301147
• Log P: 3.2140682
• 摩尔折射率: 110.5532 cm^3
• 极化性: 42.811428 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.47
• LOG S: -3.33
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 6