3-(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazine

• ChemBase编号: 591005
• 分子式: C23H24N4O3
• 平均质量: 404.46166
• 单一同位素质量: 404.18484065
• SMILES: c1(nc(c2cc(c(c(c2)OC)OC)OC)cnn1)N1CC=C(CC1)c1ccccc1
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1cnnc(n1)N1CCC(=CC1)c1ccccc1
• InChI: InChI=1S/C23H24N4O3/c1-28-20-13-18(14-21(29-2)22(20)30-3)19-15-24-26-23(25-19)27-11-9-17(10-12-27)16-7-5-4-6-8-16/h4-9,13-15H,10-12H2,1-3H3
• InChIKey: CCWACKWIZAJZLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazine
• IUPAC传统名: 3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazine
• 别名: 3-(4-phenyl-3,6-dihydro-1(2H)-pyridinyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazine

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): 3.5770283
• LogD (pH = 7.4): 3.5771067
• Log P: 3.577108
• 摩尔折射率: 118.5956 cm^3
• 极化性: 45.212772 Å^3
• 极化表面积: 69.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 7

Provided by Chembridge

• 质子供体: 0
• Log P: 3.92
• LOG S: -5.49
• 极化表面积: 69.6 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 6